REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ab2_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALVVQKYGGS SLESAERIRN VAERIVATKK AGNDVVVVCS AMGDTTDELL DATA SEQUENCE ELAAAVNPVP PAREMDMLLT AGERISNALV AMAIESLGAE AQSFTGSQAG DATA SEQUENCE VXXXXXXXXX XXVDVTPGRV REALDEGKIC IVAGFXXXXX XXXXXXXXXX DATA SEQUENCE XGSDTTAVAL AAALNADVCE IYSDVDGVYT ADPRIVPNAQ KLEKLSFEEM DATA SEQUENCE LELAAVGSKI LVLRSVEYAR AFNVPLRVRS SYSNDPGTLI AGSMEDIPVE DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV QGNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.014 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 L N 1.493 122.724 121.223 0.013 0.000 2.349 3 L HA 0.742 5.081 4.340 -0.002 0.000 0.278 3 L C -1.485 175.395 176.870 0.016 0.000 0.996 3 L CA -0.830 54.017 54.840 0.011 0.000 0.825 3 L CB 1.556 43.616 42.059 0.002 0.000 1.243 3 L HN 0.600 nan 8.230 nan 0.000 0.412 4 V N 5.373 125.301 119.914 0.023 0.000 2.540 4 V HA 0.448 4.567 4.120 -0.002 0.000 0.302 4 V C -0.154 175.961 176.094 0.035 0.000 1.035 4 V CA -0.639 61.681 62.300 0.033 0.000 0.873 4 V CB 2.115 33.969 31.823 0.052 0.000 0.992 4 V HN 0.448 nan 8.190 nan 0.000 0.428 5 V N 4.905 124.835 119.914 0.026 0.000 2.472 5 V HA 0.513 4.632 4.120 -0.002 0.000 0.290 5 V C -0.287 175.833 176.094 0.043 0.000 1.037 5 V CA -0.500 61.814 62.300 0.024 0.000 0.908 5 V CB 1.668 33.488 31.823 -0.005 0.000 0.985 5 V HN 0.938 nan 8.190 nan 0.000 0.454 6 Q N 3.538 123.378 119.800 0.065 0.000 2.292 6 Q HA 0.428 4.767 4.340 -0.002 0.000 0.270 6 Q C -0.972 175.029 176.000 0.002 0.000 1.024 6 Q CA -0.732 55.109 55.803 0.064 0.000 0.768 6 Q CB 2.893 31.726 28.738 0.158 0.000 1.250 6 Q HN 0.502 nan 8.270 nan 0.000 0.447 7 K N 2.727 123.075 120.400 -0.086 0.000 2.159 7 K HA 0.397 4.716 4.320 -0.002 0.000 0.266 7 K C -1.640 174.834 176.600 -0.209 0.000 0.975 7 K CA -0.416 55.837 56.287 -0.056 0.000 0.865 7 K CB 0.855 33.342 32.500 -0.021 0.000 1.087 7 K HN 0.563 nan 8.250 nan 0.000 0.446 8 Y N 0.587 120.945 120.300 0.096 0.000 2.338 8 Y HA 0.351 4.900 4.550 -0.001 0.000 0.333 8 Y C 0.817 176.752 175.900 0.057 0.000 0.968 8 Y CA -0.629 57.518 58.100 0.078 0.000 1.123 8 Y CB 2.071 40.542 38.460 0.017 0.000 1.165 8 Y HN 0.746 nan 8.280 nan 0.000 0.452 9 G N 0.651 109.557 108.800 0.177 0.000 2.588 9 G HA2 0.371 4.330 3.960 -0.002 0.000 0.281 9 G HA3 0.371 4.330 3.960 -0.002 0.000 0.281 9 G C 1.060 176.033 174.900 0.121 0.000 1.236 9 G CA -0.237 44.935 45.100 0.121 0.000 0.969 9 G HN 0.849 nan 8.290 nan 0.000 0.504 10 G N -0.255 108.601 108.800 0.094 0.000 2.440 10 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 10 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 10 G C 2.163 177.119 174.900 0.094 0.000 1.154 10 G CA 2.065 47.215 45.100 0.084 0.000 0.767 10 G HN 0.901 nan 8.290 nan 0.000 0.552 11 S N 0.945 116.707 115.700 0.104 0.000 2.359 11 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 11 S C 2.409 177.117 174.600 0.181 0.000 1.035 11 S CA 1.801 60.083 58.200 0.136 0.000 1.018 11 S CB -0.673 62.604 63.200 0.129 0.000 0.876 11 S HN 0.254 nan 8.310 nan 0.000 0.448 12 S N 1.825 117.621 115.700 0.159 0.000 2.442 12 S HA 0.166 4.635 4.470 -0.002 0.000 0.236 12 S C 1.123 175.807 174.600 0.139 0.000 1.007 12 S CA 0.903 59.216 58.200 0.188 0.000 0.965 12 S CB -0.403 62.946 63.200 0.248 0.000 0.773 12 S HN 0.490 nan 8.310 nan 0.000 0.504 13 L N 1.476 122.760 121.223 0.102 0.000 3.141 13 L HA 0.251 4.590 4.340 -0.002 0.000 0.267 13 L C 1.698 178.597 176.870 0.048 0.000 1.281 13 L CA -0.157 54.711 54.840 0.047 0.000 1.037 13 L CB -0.070 42.007 42.059 0.030 0.000 1.407 13 L HN 0.297 nan 8.230 nan 0.000 0.566 14 E N 0.467 120.709 120.200 0.070 0.000 2.204 14 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 14 E C 0.774 177.393 176.600 0.031 0.000 0.990 14 E CA 0.985 57.419 56.400 0.056 0.000 0.821 14 E CB 0.178 29.921 29.700 0.073 0.000 0.750 14 E HN 0.433 nan 8.360 nan 0.000 0.477 15 S N -1.634 114.080 115.700 0.022 0.000 2.671 15 S HA 0.662 5.132 4.470 -0.002 0.000 0.277 15 S C 0.693 175.290 174.600 -0.005 0.000 1.165 15 S CA -0.477 57.726 58.200 0.006 0.000 0.822 15 S CB 1.387 64.587 63.200 0.001 0.000 1.150 15 S HN 0.095 nan 8.310 nan 0.000 0.479 16 A N 0.915 123.729 122.820 -0.011 0.000 1.858 16 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 16 A C 1.997 179.567 177.584 -0.023 0.000 1.190 16 A CA 1.977 54.003 52.037 -0.018 0.000 0.617 16 A CB -1.478 17.512 19.000 -0.017 0.000 0.827 16 A HN 1.009 nan 8.150 nan 0.000 0.443 17 E N -0.694 119.494 120.200 -0.020 0.000 2.097 17 E HA -0.293 4.056 4.350 -0.002 0.000 0.196 17 E C 2.239 178.826 176.600 -0.022 0.000 1.000 17 E CA 1.612 57.999 56.400 -0.022 0.000 0.804 17 E CB -0.101 29.585 29.700 -0.023 0.000 0.740 17 E HN 0.461 nan 8.360 nan 0.000 0.454 18 R N 0.335 120.827 120.500 -0.014 0.000 2.096 18 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 18 R C 2.248 178.536 176.300 -0.020 0.000 1.127 18 R CA 1.257 57.361 56.100 0.006 0.000 0.968 18 R CB -0.283 30.040 30.300 0.038 0.000 0.861 18 R HN 0.285 nan 8.270 nan 0.000 0.440 19 I N -0.072 120.476 120.570 -0.038 0.000 2.315 19 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 19 I C 2.274 178.335 176.117 -0.094 0.000 1.117 19 I CA 1.269 62.523 61.300 -0.077 0.000 1.404 19 I CB -0.151 37.813 38.000 -0.059 0.000 1.071 19 I HN 0.163 nan 8.210 nan 0.000 0.419 20 R N 0.221 120.683 120.500 -0.063 0.000 2.092 20 R HA -0.175 4.164 4.340 -0.002 0.000 0.231 20 R C 2.057 178.319 176.300 -0.064 0.000 1.119 20 R CA 1.734 57.798 56.100 -0.060 0.000 0.970 20 R CB -0.494 29.781 30.300 -0.040 0.000 0.864 20 R HN 0.395 nan 8.270 nan 0.000 0.440 21 N N 0.223 118.892 118.700 -0.052 0.000 2.084 21 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 21 N C 1.670 177.131 175.510 -0.082 0.000 1.030 21 N CA 1.148 54.174 53.050 -0.040 0.000 0.849 21 N CB 0.042 38.528 38.487 -0.003 0.000 1.012 21 N HN -0.092 nan 8.380 nan 0.000 0.423 22 V N 0.876 120.704 119.914 -0.144 0.000 2.324 22 V HA -0.269 3.850 4.120 -0.002 0.000 0.250 22 V C 2.358 178.262 176.094 -0.318 0.000 1.060 22 V CA 1.961 64.064 62.300 -0.328 0.000 1.042 22 V CB -1.141 30.355 31.823 -0.544 0.000 0.650 22 V HN 0.524 nan 8.190 nan 0.000 0.450 23 A N -0.772 121.918 122.820 -0.217 0.000 1.940 23 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 23 A C 2.342 179.865 177.584 -0.101 0.000 1.176 23 A CA 1.902 53.847 52.037 -0.153 0.000 0.631 23 A CB -0.455 18.481 19.000 -0.106 0.000 0.814 23 A HN 0.532 nan 8.150 nan 0.000 0.446 24 E N 0.108 120.260 120.200 -0.080 0.000 2.072 24 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 24 E C 2.244 178.822 176.600 -0.038 0.000 0.985 24 E CA 1.115 57.488 56.400 -0.046 0.000 0.801 24 E CB -0.292 29.390 29.700 -0.030 0.000 0.750 24 E HN 0.647 nan 8.360 nan 0.000 0.452 25 R N 0.408 120.875 120.500 -0.054 0.000 2.091 25 R HA -0.116 4.223 4.340 -0.002 0.000 0.238 25 R C 2.550 178.838 176.300 -0.019 0.000 1.136 25 R CA 1.432 57.512 56.100 -0.034 0.000 0.959 25 R CB -0.290 29.973 30.300 -0.062 0.000 0.856 25 R HN 0.191 nan 8.270 nan 0.000 0.437 26 I N 0.179 120.719 120.570 -0.049 0.000 2.226 26 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 26 I C 2.232 178.352 176.117 0.005 0.000 1.100 26 I CA 0.979 62.274 61.300 -0.008 0.000 1.374 26 I CB -0.140 37.836 38.000 -0.040 0.000 1.057 26 I HN 0.044 nan 8.210 nan 0.000 0.413 27 V N 0.990 120.897 119.914 -0.011 0.000 2.427 27 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 27 V C 2.695 178.794 176.094 0.008 0.000 1.051 27 V CA 1.778 64.077 62.300 -0.002 0.000 1.048 27 V CB -0.863 30.954 31.823 -0.010 0.000 0.666 27 V HN 0.476 nan 8.190 nan 0.000 0.456 28 A N -0.072 122.753 122.820 0.009 0.000 1.933 28 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 28 A C 2.390 179.991 177.584 0.029 0.000 1.175 28 A CA 2.517 54.565 52.037 0.018 0.000 0.628 28 A CB -0.870 18.142 19.000 0.020 0.000 0.814 28 A HN 0.509 nan 8.150 nan 0.000 0.444 29 T N -0.437 114.139 114.554 0.037 0.000 2.857 29 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 29 T C 2.050 176.773 174.700 0.039 0.000 1.048 29 T CA 1.335 63.465 62.100 0.049 0.000 1.139 29 T CB -0.098 68.813 68.868 0.071 0.000 0.874 29 T HN 0.297 nan 8.240 nan 0.000 0.455 30 K N 1.856 122.275 120.400 0.032 0.000 2.002 30 K HA -0.010 4.309 4.320 -0.002 0.000 0.209 30 K C 2.161 178.774 176.600 0.021 0.000 1.048 30 K CA 1.479 57.782 56.287 0.026 0.000 0.930 30 K CB -0.298 32.215 32.500 0.022 0.000 0.714 30 K HN 0.263 nan 8.250 nan 0.000 0.438 31 K N 0.055 120.466 120.400 0.019 0.000 2.211 31 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 31 K C 1.879 178.490 176.600 0.018 0.000 1.047 31 K CA 1.105 57.401 56.287 0.016 0.000 0.935 31 K CB -0.112 32.395 32.500 0.013 0.000 0.728 31 K HN 0.166 nan 8.250 nan 0.000 0.452 32 A N 0.557 123.391 122.820 0.022 0.000 2.172 32 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 32 A C 1.179 178.775 177.584 0.020 0.000 1.154 32 A CA 1.131 53.182 52.037 0.022 0.000 0.701 32 A CB -0.272 18.745 19.000 0.028 0.000 0.789 32 A HN 0.418 nan 8.150 nan 0.000 0.465 33 G N -0.916 107.896 108.800 0.020 0.000 2.327 33 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.159 33 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.159 33 G C -0.608 174.303 174.900 0.019 0.000 1.056 33 G CA -0.111 45.000 45.100 0.018 0.000 0.751 33 G HN 0.608 nan 8.290 nan 0.000 0.488 34 N N 0.232 118.945 118.700 0.022 0.000 2.229 34 N HA 0.512 5.251 4.740 -0.002 0.000 0.298 34 N C -1.513 174.011 175.510 0.024 0.000 1.114 34 N CA -1.119 51.945 53.050 0.024 0.000 0.776 34 N CB 1.503 40.009 38.487 0.030 0.000 1.501 34 N HN 0.015 nan 8.380 nan 0.000 0.474 35 D N 1.109 121.521 120.400 0.021 0.000 2.343 35 D HA 0.178 4.817 4.640 -0.002 0.000 0.255 35 D C -0.565 175.750 176.300 0.025 0.000 1.187 35 D CA 0.121 54.133 54.000 0.020 0.000 0.875 35 D CB 1.121 41.928 40.800 0.012 0.000 1.136 35 D HN 0.035 nan 8.370 nan 0.000 0.469 36 V N 2.941 122.874 119.914 0.032 0.000 2.448 36 V HA 0.340 4.459 4.120 -0.002 0.000 0.295 36 V C 0.245 176.365 176.094 0.044 0.000 1.025 36 V CA -0.827 61.499 62.300 0.043 0.000 0.859 36 V CB 2.004 33.859 31.823 0.054 0.000 0.988 36 V HN 0.224 nan 8.190 nan 0.000 0.431 37 V N 5.386 125.323 119.914 0.039 0.000 2.513 37 V HA 0.595 4.714 4.120 -0.002 0.000 0.299 37 V C -0.321 175.812 176.094 0.064 0.000 1.035 37 V CA -0.556 61.764 62.300 0.033 0.000 0.889 37 V CB 2.154 33.968 31.823 -0.015 0.000 0.988 37 V HN 0.623 nan 8.190 nan 0.000 0.440 38 V N 4.913 124.877 119.914 0.084 0.000 2.540 38 V HA 0.528 4.647 4.120 -0.002 0.000 0.302 38 V C -0.416 175.743 176.094 0.108 0.000 1.035 38 V CA -0.658 61.719 62.300 0.129 0.000 0.873 38 V CB 2.074 33.986 31.823 0.148 0.000 0.992 38 V HN 0.570 nan 8.190 nan 0.000 0.428 39 V N 3.584 123.568 119.914 0.116 0.000 2.417 39 V HA 0.421 4.540 4.120 -0.002 0.000 0.291 39 V C -0.312 175.857 176.094 0.125 0.000 1.024 39 V CA -0.314 62.039 62.300 0.088 0.000 0.861 39 V CB 1.654 33.509 31.823 0.053 0.000 0.985 39 V HN 1.030 nan 8.190 nan 0.000 0.436 40 C N 3.758 123.112 119.300 0.091 0.000 2.351 40 C HA 0.636 5.095 4.460 -0.002 0.000 0.326 40 C C 0.880 175.906 174.990 0.060 0.000 1.272 40 C CA -0.624 58.451 59.018 0.094 0.000 1.650 40 C CB 1.039 28.813 27.740 0.056 0.000 2.257 40 C HN 0.872 nan 8.230 nan 0.000 0.505 41 S N 1.420 117.168 115.700 0.080 0.000 2.645 41 S HA 0.611 5.080 4.470 -0.002 0.000 0.266 41 S C 0.539 175.167 174.600 0.047 0.000 1.258 41 S CA -0.440 57.800 58.200 0.066 0.000 0.990 41 S CB 0.764 64.015 63.200 0.085 0.000 0.967 41 S HN 1.011 nan 8.310 nan 0.000 0.556 42 A N 1.615 124.458 122.820 0.038 0.000 2.429 42 A HA 0.316 4.635 4.320 -0.002 0.000 0.242 42 A C 0.362 177.968 177.584 0.038 0.000 1.088 42 A CA -0.092 51.961 52.037 0.027 0.000 0.784 42 A CB -0.265 18.751 19.000 0.027 0.000 1.038 42 A HN 0.794 nan 8.150 nan 0.000 0.501 43 M N 1.538 121.155 119.600 0.028 0.000 2.239 43 M HA 0.312 4.791 4.480 -0.002 0.000 0.348 43 M C 1.546 177.870 176.300 0.040 0.000 1.239 43 M CA 1.323 56.643 55.300 0.033 0.000 1.114 43 M CB -0.199 32.413 32.600 0.021 0.000 1.641 43 M HN 1.282 nan 8.290 nan 0.000 0.453 44 G N 2.987 111.817 108.800 0.050 0.000 2.672 44 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.332 44 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.332 44 G C 0.248 175.178 174.900 0.050 0.000 1.213 44 G CA 0.647 45.779 45.100 0.052 0.000 0.980 44 G HN 0.773 nan 8.290 nan 0.000 0.548 45 D N 0.589 121.015 120.400 0.043 0.000 2.501 45 D HA 0.305 4.944 4.640 -0.002 0.000 0.226 45 D C 2.046 178.369 176.300 0.038 0.000 1.198 45 D CA 0.779 54.804 54.000 0.041 0.000 0.830 45 D CB 0.051 40.873 40.800 0.037 0.000 1.014 45 D HN 0.340 nan 8.370 nan 0.000 0.496 46 T N 0.131 114.707 114.554 0.037 0.000 2.665 46 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 46 T C 1.997 176.720 174.700 0.038 0.000 1.035 46 T CA 1.639 63.758 62.100 0.033 0.000 1.151 46 T CB -0.104 68.781 68.868 0.028 0.000 0.862 46 T HN 0.190 nan 8.240 nan 0.000 0.438 47 T N 1.733 116.316 114.554 0.047 0.000 2.746 47 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 47 T C 1.702 176.433 174.700 0.051 0.000 1.039 47 T CA 1.336 63.471 62.100 0.058 0.000 1.142 47 T CB -0.433 68.480 68.868 0.075 0.000 0.866 47 T HN 0.327 nan 8.240 nan 0.000 0.444 48 D N 0.971 121.399 120.400 0.046 0.000 2.097 48 D HA -0.042 4.597 4.640 -0.002 0.000 0.197 48 D C 2.264 178.584 176.300 0.034 0.000 0.984 48 D CA 0.949 54.973 54.000 0.040 0.000 0.826 48 D CB -0.238 40.584 40.800 0.037 0.000 0.973 48 D HN 0.490 nan 8.370 nan 0.000 0.460 49 E N -0.312 119.907 120.200 0.032 0.000 2.110 49 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 49 E C 1.927 178.544 176.600 0.027 0.000 0.988 49 E CA 0.372 56.789 56.400 0.027 0.000 0.804 49 E CB 0.065 29.780 29.700 0.025 0.000 0.745 49 E HN 0.107 nan 8.360 nan 0.000 0.458 50 L N 0.327 121.569 121.223 0.031 0.000 2.093 50 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 50 L C 2.114 179.004 176.870 0.033 0.000 1.085 50 L CA 1.351 56.210 54.840 0.032 0.000 0.755 50 L CB -0.419 41.663 42.059 0.037 0.000 0.904 50 L HN 0.162 nan 8.230 nan 0.000 0.435 51 L N -1.112 120.133 121.223 0.037 0.000 2.046 51 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 51 L C 2.580 179.467 176.870 0.028 0.000 1.077 51 L CA 1.061 55.922 54.840 0.034 0.000 0.747 51 L CB -0.462 41.618 42.059 0.036 0.000 0.896 51 L HN 0.330 nan 8.230 nan 0.000 0.432 52 E N -0.133 120.083 120.200 0.026 0.000 2.058 52 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 52 E C 2.191 178.803 176.600 0.021 0.000 0.997 52 E CA 1.212 57.626 56.400 0.023 0.000 0.801 52 E CB -0.184 29.529 29.700 0.022 0.000 0.746 52 E HN 0.254 nan 8.360 nan 0.000 0.450 53 L N 0.867 122.103 121.223 0.021 0.000 2.046 53 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 53 L C 2.305 179.186 176.870 0.019 0.000 1.077 53 L CA 1.787 56.639 54.840 0.019 0.000 0.747 53 L CB -0.885 41.185 42.059 0.019 0.000 0.896 53 L HN 0.020 nan 8.230 nan 0.000 0.432 54 A N -0.842 121.991 122.820 0.022 0.000 1.883 54 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 54 A C 2.454 180.049 177.584 0.019 0.000 1.186 54 A CA 1.963 54.013 52.037 0.022 0.000 0.624 54 A CB -1.110 17.905 19.000 0.026 0.000 0.822 54 A HN 0.463 nan 8.150 nan 0.000 0.444 55 A N -0.305 122.526 122.820 0.019 0.000 1.940 55 A HA 0.140 4.459 4.320 -0.002 0.000 0.219 55 A C 2.460 180.053 177.584 0.015 0.000 1.176 55 A CA 2.136 54.183 52.037 0.017 0.000 0.631 55 A CB -0.923 18.087 19.000 0.017 0.000 0.814 55 A HN 1.102 nan 8.150 nan 0.000 0.446 56 A N -0.225 122.604 122.820 0.015 0.000 1.969 56 A HA 0.066 4.385 4.320 -0.002 0.000 0.218 56 A C 2.224 179.816 177.584 0.012 0.000 1.169 56 A CA 1.869 53.914 52.037 0.013 0.000 0.635 56 A CB -0.912 18.096 19.000 0.013 0.000 0.810 56 A HN 1.155 nan 8.150 nan 0.000 0.445 57 V N -3.190 116.731 119.914 0.013 0.000 3.052 57 V HA 0.184 4.303 4.120 -0.002 0.000 0.254 57 V C 0.401 176.502 176.094 0.011 0.000 1.100 57 V CA 1.138 63.445 62.300 0.012 0.000 1.112 57 V CB -0.457 31.373 31.823 0.012 0.000 0.738 57 V HN 0.515 nan 8.190 nan 0.000 0.469 58 N N 0.351 119.058 118.700 0.012 0.000 2.600 58 N HA 0.313 5.052 4.740 -0.002 0.000 0.272 58 N C -2.582 172.936 175.510 0.012 0.000 1.095 58 N CA -0.980 52.077 53.050 0.012 0.000 0.993 58 N CB 2.250 40.745 38.487 0.012 0.000 1.603 58 N HN -0.054 nan 8.380 nan 0.000 0.526 59 P HA -0.013 nan 4.420 nan 0.000 0.221 59 P C 0.043 177.349 177.300 0.011 0.000 1.150 59 P CA 0.748 63.855 63.100 0.011 0.000 0.800 59 P CB 0.654 32.360 31.700 0.010 0.000 0.787 60 V N 1.942 121.862 119.914 0.011 0.000 2.315 60 V HA 0.275 4.394 4.120 -0.002 0.000 0.265 60 V C -2.520 173.581 176.094 0.011 0.000 1.019 60 V CA -1.798 60.508 62.300 0.010 0.000 0.824 60 V CB 0.917 32.745 31.823 0.009 0.000 1.072 60 V HN -0.036 nan 8.190 nan 0.000 0.448 61 P HA 0.275 nan 4.420 nan 0.000 0.271 61 P C -2.403 174.906 177.300 0.014 0.000 1.216 61 P CA -0.998 62.111 63.100 0.015 0.000 0.771 61 P CB -0.057 31.653 31.700 0.018 0.000 0.864 62 P HA 0.032 nan 4.420 nan 0.000 0.268 62 P C 0.572 177.882 177.300 0.017 0.000 1.204 62 P CA 0.024 63.132 63.100 0.014 0.000 0.768 62 P CB 0.607 32.316 31.700 0.014 0.000 0.842 63 A N 4.435 127.264 122.820 0.015 0.000 1.940 63 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 63 A C 2.056 179.656 177.584 0.027 0.000 1.176 63 A CA 1.237 53.285 52.037 0.018 0.000 0.631 63 A CB -0.509 18.497 19.000 0.011 0.000 0.814 63 A HN 0.432 nan 8.150 nan 0.000 0.446 64 R N 0.042 120.557 120.500 0.025 0.000 2.070 64 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 64 R C 1.720 178.040 176.300 0.034 0.000 1.138 64 R CA 1.683 57.801 56.100 0.029 0.000 0.936 64 R CB -1.248 29.066 30.300 0.023 0.000 0.839 64 R HN 0.537 nan 8.270 nan 0.000 0.429 65 E N 0.758 120.975 120.200 0.028 0.000 2.160 65 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 65 E C 1.857 178.480 176.600 0.037 0.000 0.991 65 E CA 1.088 57.505 56.400 0.029 0.000 0.810 65 E CB -0.262 29.452 29.700 0.023 0.000 0.742 65 E HN 0.118 nan 8.360 nan 0.000 0.466 66 M N 0.564 120.188 119.600 0.041 0.000 2.099 66 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 66 M C 1.747 178.096 176.300 0.081 0.000 1.067 66 M CA 1.562 56.893 55.300 0.052 0.000 1.124 66 M CB -0.247 32.378 32.600 0.041 0.000 1.353 66 M HN 0.009 nan 8.290 nan 0.000 0.410 67 D N -0.243 120.210 120.400 0.088 0.000 2.116 67 D HA -0.267 4.372 4.640 -0.002 0.000 0.193 67 D C 2.041 178.408 176.300 0.112 0.000 0.998 67 D CA 1.918 56.000 54.000 0.136 0.000 0.836 67 D CB -0.262 40.606 40.800 0.114 0.000 0.951 67 D HN 0.501 nan 8.370 nan 0.000 0.449 68 M N 0.258 119.898 119.600 0.068 0.000 2.108 68 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 68 M C 2.292 178.615 176.300 0.037 0.000 1.066 68 M CA 1.060 56.385 55.300 0.042 0.000 1.107 68 M CB -0.102 32.517 32.600 0.030 0.000 1.356 68 M HN 0.092 nan 8.290 nan 0.000 0.406 69 L N 0.451 121.702 121.223 0.047 0.000 1.994 69 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 69 L C 2.167 179.066 176.870 0.048 0.000 1.071 69 L CA 1.710 56.575 54.840 0.041 0.000 0.745 69 L CB -0.705 41.380 42.059 0.043 0.000 0.892 69 L HN 0.353 nan 8.230 nan 0.000 0.431 70 L N -0.141 121.132 121.223 0.085 0.000 2.093 70 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 70 L C 2.628 179.515 176.870 0.029 0.000 1.085 70 L CA 1.639 56.544 54.840 0.109 0.000 0.755 70 L CB -1.356 40.846 42.059 0.240 0.000 0.904 70 L HN 0.225 nan 8.230 nan 0.000 0.435 71 T N -0.422 114.130 114.554 -0.003 0.000 2.746 71 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 71 T C 1.990 176.638 174.700 -0.087 0.000 1.039 71 T CA 1.295 63.319 62.100 -0.126 0.000 1.142 71 T CB -0.291 68.531 68.868 -0.077 0.000 0.866 71 T HN 0.413 nan 8.240 nan 0.000 0.444 72 A N 1.494 124.294 122.820 -0.035 0.000 1.883 72 A HA 0.060 4.379 4.320 -0.002 0.000 0.217 72 A C 2.658 180.225 177.584 -0.027 0.000 1.186 72 A CA 1.987 54.008 52.037 -0.026 0.000 0.624 72 A CB -1.467 17.528 19.000 -0.008 0.000 0.822 72 A HN 0.510 nan 8.150 nan 0.000 0.444 73 G N -0.544 108.247 108.800 -0.015 0.000 2.440 73 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 73 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 73 G C 1.417 176.304 174.900 -0.021 0.000 1.154 73 G CA 1.019 46.115 45.100 -0.007 0.000 0.767 73 G HN 0.671 nan 8.290 nan 0.000 0.552 74 E N -0.343 119.826 120.200 -0.052 0.000 2.285 74 E HA -0.006 4.343 4.350 -0.002 0.000 0.194 74 E C 2.458 179.018 176.600 -0.067 0.000 0.997 74 E CA 0.100 56.458 56.400 -0.070 0.000 0.845 74 E CB 0.048 29.657 29.700 -0.150 0.000 0.782 74 E HN 0.328 nan 8.360 nan 0.000 0.491 75 R N 0.632 121.090 120.500 -0.070 0.000 2.275 75 R HA 0.067 4.406 4.340 -0.002 0.000 0.199 75 R C 2.049 178.325 176.300 -0.039 0.000 0.989 75 R CA 0.117 56.182 56.100 -0.058 0.000 1.016 75 R CB 0.139 30.402 30.300 -0.062 0.000 0.918 75 R HN 0.128 nan 8.270 nan 0.000 0.473 76 I N 0.068 120.620 120.570 -0.030 0.000 2.202 76 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 76 I C 2.102 178.207 176.117 -0.021 0.000 1.091 76 I CA 1.554 62.840 61.300 -0.022 0.000 1.368 76 I CB -0.222 37.770 38.000 -0.014 0.000 1.058 76 I HN 0.250 nan 8.210 nan 0.000 0.410 77 S N 0.210 115.899 115.700 -0.018 0.000 2.406 77 S HA -0.187 4.282 4.470 -0.002 0.000 0.228 77 S C 1.674 176.260 174.600 -0.023 0.000 1.020 77 S CA 1.421 59.611 58.200 -0.017 0.000 0.965 77 S CB -0.939 62.259 63.200 -0.004 0.000 0.798 77 S HN 0.476 nan 8.310 nan 0.000 0.488 78 N N 2.182 120.868 118.700 -0.024 0.000 2.043 78 N HA -0.141 4.598 4.740 -0.002 0.000 0.193 78 N C 1.909 177.401 175.510 -0.029 0.000 1.037 78 N CA 1.360 54.397 53.050 -0.022 0.000 0.851 78 N CB -0.524 37.946 38.487 -0.027 0.000 1.027 78 N HN 0.496 nan 8.380 nan 0.000 0.422 79 A N 0.464 123.264 122.820 -0.033 0.000 1.865 79 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 79 A C 2.019 179.583 177.584 -0.033 0.000 1.191 79 A CA 1.139 53.156 52.037 -0.034 0.000 0.623 79 A CB -0.841 18.139 19.000 -0.032 0.000 0.826 79 A HN 0.295 nan 8.150 nan 0.000 0.444 80 L N -0.436 120.767 121.223 -0.032 0.000 2.046 80 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 80 L C 2.638 179.481 176.870 -0.044 0.000 1.077 80 L CA 1.308 56.128 54.840 -0.034 0.000 0.747 80 L CB -1.128 40.912 42.059 -0.030 0.000 0.896 80 L HN 0.203 nan 8.230 nan 0.000 0.432 81 V N -0.234 119.650 119.914 -0.050 0.000 2.295 81 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 81 V C 2.716 178.778 176.094 -0.054 0.000 1.049 81 V CA 1.591 63.851 62.300 -0.068 0.000 1.024 81 V CB -1.070 30.708 31.823 -0.075 0.000 0.648 81 V HN 0.494 nan 8.190 nan 0.000 0.447 82 A N -0.542 122.254 122.820 -0.040 0.000 1.865 82 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 82 A C 2.250 179.813 177.584 -0.034 0.000 1.191 82 A CA 2.498 54.515 52.037 -0.033 0.000 0.623 82 A CB -0.565 18.415 19.000 -0.034 0.000 0.826 82 A HN 0.482 nan 8.150 nan 0.000 0.444 83 M N -0.572 119.007 119.600 -0.035 0.000 2.082 83 M HA -0.252 4.227 4.480 -0.002 0.000 0.258 83 M C 2.534 178.814 176.300 -0.033 0.000 1.069 83 M CA 1.784 57.065 55.300 -0.032 0.000 1.102 83 M CB -0.502 32.080 32.600 -0.030 0.000 1.336 83 M HN 0.515 nan 8.290 nan 0.000 0.404 84 A N -0.051 122.744 122.820 -0.040 0.000 1.902 84 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 84 A C 2.025 179.583 177.584 -0.043 0.000 1.181 84 A CA 1.633 53.643 52.037 -0.045 0.000 0.623 84 A CB -0.749 18.215 19.000 -0.060 0.000 0.818 84 A HN 0.404 nan 8.150 nan 0.000 0.443 85 I N 0.105 120.648 120.570 -0.044 0.000 2.315 85 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 85 I C 2.248 178.350 176.117 -0.026 0.000 1.117 85 I CA 1.456 62.734 61.300 -0.037 0.000 1.404 85 I CB -0.215 37.765 38.000 -0.033 0.000 1.071 85 I HN 0.394 nan 8.210 nan 0.000 0.419 86 E N -0.546 119.639 120.200 -0.024 0.000 2.285 86 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 86 E C 2.170 178.759 176.600 -0.019 0.000 0.997 86 E CA 1.142 57.530 56.400 -0.020 0.000 0.845 86 E CB -0.118 29.569 29.700 -0.021 0.000 0.782 86 E HN 0.562 nan 8.360 nan 0.000 0.491 87 S N 0.342 116.029 115.700 -0.021 0.000 2.481 87 S HA -0.042 4.427 4.470 -0.002 0.000 0.231 87 S C 1.674 176.263 174.600 -0.018 0.000 0.996 87 S CA 0.382 58.571 58.200 -0.019 0.000 0.942 87 S CB 0.067 63.255 63.200 -0.021 0.000 0.768 87 S HN 0.054 nan 8.310 nan 0.000 0.520 88 L N 0.887 122.099 121.223 -0.019 0.000 2.585 88 L HA 0.475 4.814 4.340 -0.002 0.000 0.226 88 L C 1.873 178.736 176.870 -0.011 0.000 1.113 88 L CA 0.855 55.686 54.840 -0.016 0.000 0.876 88 L CB -0.264 41.783 42.059 -0.020 0.000 1.072 88 L HN 0.594 nan 8.230 nan 0.000 0.468 89 G N -1.675 107.118 108.800 -0.011 0.000 2.380 89 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.197 89 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.197 89 G C 0.597 175.494 174.900 -0.006 0.000 1.001 89 G CA -0.071 45.025 45.100 -0.007 0.000 0.668 89 G HN 0.541 nan 8.290 nan 0.000 0.483 90 A N 0.264 123.080 122.820 -0.006 0.000 2.346 90 A HA 0.635 4.954 4.320 -0.002 0.000 0.252 90 A C 0.301 177.883 177.584 -0.003 0.000 1.089 90 A CA 0.791 52.827 52.037 -0.002 0.000 0.797 90 A CB 0.461 19.460 19.000 -0.001 0.000 1.047 90 A HN 0.627 nan 8.150 nan 0.000 0.494 91 E N 0.473 120.674 120.200 0.001 0.000 2.092 91 E HA 0.524 4.873 4.350 -0.002 0.000 0.271 91 E C -0.175 176.427 176.600 0.003 0.000 0.919 91 E CA -0.561 55.838 56.400 -0.001 0.000 0.760 91 E CB 0.955 30.655 29.700 0.001 0.000 1.106 91 E HN 0.818 nan 8.360 nan 0.000 0.408 92 A N 4.224 127.040 122.820 -0.006 0.000 2.302 92 A HA 0.396 4.715 4.320 -0.002 0.000 0.285 92 A C -0.424 177.148 177.584 -0.020 0.000 1.105 92 A CA -0.443 51.591 52.037 -0.004 0.000 0.816 92 A CB 1.089 20.080 19.000 -0.015 0.000 1.067 92 A HN 0.614 nan 8.150 nan 0.000 0.489 93 Q N 0.894 120.689 119.800 -0.009 0.000 2.350 93 Q HA 0.435 4.774 4.340 -0.002 0.000 0.255 93 Q C -1.202 174.692 176.000 -0.177 0.000 0.951 93 Q CA -0.005 55.738 55.803 -0.101 0.000 0.751 93 Q CB 1.403 30.127 28.738 -0.023 0.000 1.296 93 Q HN 0.658 nan 8.270 nan 0.000 0.453 94 S N 3.508 119.040 115.700 -0.279 0.000 2.584 94 S HA 0.677 5.146 4.470 -0.002 0.000 0.273 94 S C -0.842 173.456 174.600 -0.503 0.000 1.311 94 S CA -0.077 57.993 58.200 -0.216 0.000 1.034 94 S CB 0.308 63.425 63.200 -0.137 0.000 0.939 94 S HN 0.482 nan 8.310 nan 0.000 0.513 95 F N 0.078 120.010 119.950 -0.030 0.000 2.565 95 F HA 0.306 4.833 4.527 -0.001 0.000 0.313 95 F C 1.553 177.324 175.800 -0.048 0.000 1.091 95 F CA -0.955 57.026 58.000 -0.032 0.000 0.915 95 F CB 1.711 40.696 39.000 -0.025 0.000 1.208 95 F HN 0.633 nan 8.300 nan 0.000 0.453 96 T N -2.028 112.598 114.554 0.119 0.000 3.067 96 T HA 0.332 4.681 4.350 -0.002 0.000 0.261 96 T C 1.554 176.266 174.700 0.020 0.000 1.110 96 T CA 0.830 62.944 62.100 0.024 0.000 1.113 96 T CB 0.002 68.872 68.868 0.004 0.000 0.917 96 T HN 1.244 nan 8.240 nan 0.000 0.499 97 G N 1.132 109.984 108.800 0.087 0.000 2.345 97 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.218 97 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.218 97 G C 1.438 176.378 174.900 0.066 0.000 1.058 97 G CA 0.830 45.965 45.100 0.058 0.000 0.632 97 G HN 1.076 nan 8.290 nan 0.000 0.508 98 S N 0.949 116.696 115.700 0.078 0.000 2.348 98 S HA -0.102 4.367 4.470 -0.002 0.000 0.221 98 S C 1.966 176.604 174.600 0.065 0.000 1.033 98 S CA 2.220 60.462 58.200 0.070 0.000 1.010 98 S CB -0.402 62.839 63.200 0.069 0.000 0.891 98 S HN 0.962 nan 8.310 nan 0.000 0.442 99 Q N 1.373 121.229 119.800 0.093 0.000 2.320 99 Q HA 0.647 4.986 4.340 -0.002 0.000 0.201 99 Q C 1.471 177.589 176.000 0.196 0.000 0.910 99 Q CA 0.532 56.406 55.803 0.119 0.000 0.946 99 Q CB -0.492 28.311 28.738 0.108 0.000 1.062 99 Q HN 0.602 nan 8.270 nan 0.000 0.503 100 A N 0.790 123.694 122.820 0.140 0.000 1.838 100 A HA 0.427 4.746 4.320 -0.002 0.000 0.215 100 A C 1.846 179.355 177.584 -0.126 0.000 1.273 100 A CA 1.279 53.267 52.037 -0.082 0.000 0.602 100 A CB -0.944 17.954 19.000 -0.170 0.000 0.934 100 A HN 0.454 nan 8.150 nan 0.000 0.461 101 G N -2.255 106.489 108.800 -0.092 0.000 2.682 101 G HA2 0.533 4.492 3.960 -0.002 0.000 0.200 101 G HA3 0.533 4.492 3.960 -0.002 0.000 0.200 101 G C 0.183 175.056 174.900 -0.044 0.000 1.179 101 G CA 1.183 46.232 45.100 -0.084 0.000 0.718 101 G HN 1.560 nan 8.290 nan 0.000 0.685 115 D N 0.345 120.741 120.400 -0.007 0.000 2.175 115 D HA 0.550 5.189 4.640 -0.002 0.000 0.248 115 D C -0.175 176.100 176.300 -0.041 0.000 1.047 115 D CA 0.093 54.083 54.000 -0.017 0.000 0.883 115 D CB 1.972 42.776 40.800 0.008 0.000 1.180 115 D HN 0.861 nan 8.370 nan 0.000 0.438 116 V N 2.928 122.795 119.914 -0.079 0.000 2.763 116 V HA 0.299 4.419 4.120 -0.002 0.000 0.306 116 V C 0.039 176.085 176.094 -0.080 0.000 1.059 116 V CA 0.983 63.223 62.300 -0.101 0.000 1.138 116 V CB 1.106 32.830 31.823 -0.165 0.000 0.940 116 V HN 0.701 nan 8.190 nan 0.000 0.489 117 T N 7.620 122.130 114.554 -0.073 0.000 3.446 117 T HA 0.363 4.712 4.350 -0.002 0.000 0.274 117 T C -2.732 171.929 174.700 -0.065 0.000 0.834 117 T CA -0.636 61.429 62.100 -0.058 0.000 1.479 117 T CB 0.804 69.652 68.868 -0.034 0.000 0.880 117 T HN 0.721 nan 8.240 nan 0.000 0.567 118 P HA 0.336 nan 4.420 nan 0.000 0.219 118 P C 1.239 178.485 177.300 -0.090 0.000 1.832 118 P CA -0.270 62.759 63.100 -0.118 0.000 1.014 118 P CB 0.368 31.977 31.700 -0.152 0.000 1.939 119 G N 2.607 111.375 108.800 -0.054 0.000 2.394 119 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 119 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 119 G C 1.646 176.538 174.900 -0.014 0.000 1.176 119 G CA 0.161 45.245 45.100 -0.027 0.000 0.786 119 G HN 0.217 nan 8.290 nan 0.000 0.533 120 R N 0.308 120.811 120.500 0.005 0.000 2.073 120 R HA -0.018 4.321 4.340 -0.002 0.000 0.234 120 R C 2.709 179.039 176.300 0.049 0.000 1.134 120 R CA 0.968 57.120 56.100 0.086 0.000 0.952 120 R CB -1.305 29.131 30.300 0.225 0.000 0.850 120 R HN 0.340 nan 8.270 nan 0.000 0.433 121 V N 1.623 121.419 119.914 -0.196 0.000 2.332 121 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 121 V C 2.670 178.696 176.094 -0.114 0.000 1.055 121 V CA 1.596 63.685 62.300 -0.351 0.000 1.038 121 V CB -0.515 30.989 31.823 -0.531 0.000 0.651 121 V HN 0.186 nan 8.190 nan 0.000 0.450 122 R N -0.159 120.291 120.500 -0.083 0.000 2.096 122 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 122 R C 2.304 178.603 176.300 -0.002 0.000 1.127 122 R CA 1.310 57.386 56.100 -0.039 0.000 0.968 122 R CB -0.588 29.690 30.300 -0.037 0.000 0.861 122 R HN 0.517 nan 8.270 nan 0.000 0.440 123 E N 0.059 120.268 120.200 0.016 0.000 2.051 123 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 123 E C 1.735 178.369 176.600 0.057 0.000 0.991 123 E CA 1.401 57.823 56.400 0.038 0.000 0.799 123 E CB -0.042 29.688 29.700 0.049 0.000 0.748 123 E HN 0.303 nan 8.360 nan 0.000 0.449 124 A N 0.880 123.759 122.820 0.099 0.000 1.898 124 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 124 A C 2.399 180.031 177.584 0.080 0.000 1.181 124 A CA 0.980 53.093 52.037 0.125 0.000 0.620 124 A CB -0.639 18.523 19.000 0.269 0.000 0.819 124 A HN 0.219 nan 8.150 nan 0.000 0.442 125 L N -0.458 120.798 121.223 0.055 0.000 2.083 125 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 125 L C 1.908 178.793 176.870 0.026 0.000 1.083 125 L CA 1.304 56.164 54.840 0.034 0.000 0.752 125 L CB -0.613 41.452 42.059 0.010 0.000 0.899 125 L HN 0.306 nan 8.230 nan 0.000 0.433 126 D N 0.199 120.613 120.400 0.022 0.000 2.218 126 D HA -0.168 4.471 4.640 -0.002 0.000 0.204 126 D C 1.715 178.028 176.300 0.020 0.000 0.976 126 D CA 1.044 55.055 54.000 0.018 0.000 0.853 126 D CB -0.032 40.778 40.800 0.015 0.000 0.939 126 D HN 0.464 nan 8.370 nan 0.000 0.481 127 E N -0.252 119.964 120.200 0.027 0.000 2.502 127 E HA 0.162 4.511 4.350 -0.002 0.000 0.194 127 E C 1.112 177.726 176.600 0.023 0.000 1.062 127 E CA 0.254 56.669 56.400 0.024 0.000 0.867 127 E CB 0.217 29.934 29.700 0.028 0.000 0.888 127 E HN 0.239 nan 8.360 nan 0.000 0.510 128 G N 2.249 111.063 108.800 0.024 0.000 2.143 128 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.248 128 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.248 128 G C 0.083 174.999 174.900 0.026 0.000 0.991 128 G CA 0.226 45.340 45.100 0.022 0.000 0.689 128 G HN 0.164 nan 8.290 nan 0.000 0.522 129 K N -0.403 120.020 120.400 0.037 0.000 2.098 129 K HA 0.608 4.927 4.320 -0.002 0.000 0.257 129 K C 0.421 177.054 176.600 0.055 0.000 0.999 129 K CA -0.656 55.657 56.287 0.044 0.000 0.924 129 K CB 1.324 33.858 32.500 0.057 0.000 1.028 129 K HN 0.188 nan 8.250 nan 0.000 0.466 130 I N 2.441 123.042 120.570 0.053 0.000 2.297 130 I HA 0.094 4.263 4.170 -0.002 0.000 0.291 130 I C -0.246 175.929 176.117 0.097 0.000 1.033 130 I CA -0.723 60.613 61.300 0.061 0.000 1.253 130 I CB 0.733 38.757 38.000 0.040 0.000 1.396 130 I HN 0.497 nan 8.210 nan 0.000 0.476 131 C N 7.485 126.864 119.300 0.131 0.000 2.576 131 C HA 0.398 4.857 4.460 -0.002 0.000 0.401 131 C C 0.541 175.643 174.990 0.187 0.000 1.314 131 C CA -0.513 58.649 59.018 0.241 0.000 1.855 131 C CB -0.835 27.020 27.740 0.193 0.000 2.537 131 C HN 0.511 nan 8.230 nan 0.000 0.578 132 I N 3.764 124.470 120.570 0.227 0.000 2.355 132 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 132 I C -0.446 175.793 176.117 0.203 0.000 0.999 132 I CA -0.211 61.179 61.300 0.150 0.000 1.163 132 I CB 1.069 39.114 38.000 0.076 0.000 1.316 132 I HN 0.309 nan 8.210 nan 0.000 0.454 133 V N 5.911 125.906 119.914 0.135 0.000 2.417 133 V HA 0.545 4.664 4.120 -0.002 0.000 0.291 133 V C 0.619 176.737 176.094 0.040 0.000 1.024 133 V CA -0.184 62.183 62.300 0.111 0.000 0.861 133 V CB 1.235 33.083 31.823 0.041 0.000 0.985 133 V HN 0.958 nan 8.190 nan 0.000 0.436 134 A N 3.939 126.756 122.820 -0.004 0.000 2.666 134 A HA 0.820 5.139 4.320 -0.002 0.000 0.221 134 A C 0.975 178.422 177.584 -0.227 0.000 2.097 134 A CA 0.510 52.493 52.037 -0.089 0.000 0.835 134 A CB -0.139 18.798 19.000 -0.104 0.000 1.409 134 A HN 1.257 nan 8.150 nan 0.000 0.531 135 G N -0.681 107.865 108.800 -0.423 0.000 2.354 135 G HA2 0.568 4.528 3.960 -0.002 0.000 0.285 135 G HA3 0.568 4.528 3.960 -0.002 0.000 0.285 135 G C -0.129 174.109 174.900 -1.103 0.000 1.390 135 G CA -0.191 44.214 45.100 -1.159 0.000 1.231 135 G HN 1.122 nan 8.290 nan 0.000 0.603 154 S N 1.378 117.166 115.700 0.146 0.000 2.355 154 S HA -0.009 4.460 4.470 -0.002 0.000 0.222 154 S C 1.787 176.424 174.600 0.063 0.000 1.031 154 S CA 2.115 60.392 58.200 0.128 0.000 0.993 154 S CB -0.300 62.968 63.200 0.114 0.000 0.859 154 S HN 0.482 nan 8.310 nan 0.000 0.453 155 D N 1.060 121.488 120.400 0.046 0.000 2.117 155 D HA -0.073 4.566 4.640 -0.002 0.000 0.198 155 D C 2.350 178.646 176.300 -0.007 0.000 0.982 155 D CA 1.657 55.670 54.000 0.022 0.000 0.828 155 D CB -0.605 40.214 40.800 0.032 0.000 0.967 155 D HN 0.540 nan 8.370 nan 0.000 0.464 156 T N -1.532 113.012 114.554 -0.016 0.000 2.821 156 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 156 T C 2.100 176.662 174.700 -0.230 0.000 1.046 156 T CA 1.826 63.859 62.100 -0.111 0.000 1.139 156 T CB -0.956 67.869 68.868 -0.071 0.000 0.871 156 T HN 0.252 nan 8.240 nan 0.000 0.454 157 T N 0.126 114.608 114.554 -0.119 0.000 2.904 157 T HA 0.294 4.643 4.350 -0.002 0.000 0.267 157 T C 2.316 176.950 174.700 -0.111 0.000 1.059 157 T CA 0.806 62.837 62.100 -0.115 0.000 1.137 157 T CB -0.738 68.127 68.868 -0.005 0.000 0.879 157 T HN 0.498 nan 8.240 nan 0.000 0.467 158 A N 1.293 124.072 122.820 -0.069 0.000 1.858 158 A HA 0.054 4.373 4.320 -0.002 0.000 0.216 158 A C 2.631 180.165 177.584 -0.083 0.000 1.190 158 A CA 1.663 53.667 52.037 -0.056 0.000 0.617 158 A CB -1.305 17.680 19.000 -0.024 0.000 0.827 158 A HN 0.459 nan 8.150 nan 0.000 0.443 159 V N -0.268 119.590 119.914 -0.092 0.000 2.515 159 V HA -0.091 4.028 4.120 -0.002 0.000 0.250 159 V C 2.657 178.643 176.094 -0.180 0.000 1.058 159 V CA 2.213 64.458 62.300 -0.091 0.000 1.064 159 V CB -0.708 31.099 31.823 -0.027 0.000 0.675 159 V HN 0.595 nan 8.190 nan 0.000 0.461 160 A N -0.316 122.332 122.820 -0.286 0.000 1.930 160 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 160 A C 2.165 179.579 177.584 -0.284 0.000 1.175 160 A CA 1.980 53.790 52.037 -0.377 0.000 0.627 160 A CB -0.554 18.189 19.000 -0.429 0.000 0.815 160 A HN 0.573 nan 8.150 nan 0.000 0.443 161 L N -0.872 120.230 121.223 -0.202 0.000 2.093 161 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 161 L C 3.101 179.886 176.870 -0.143 0.000 1.085 161 L CA 0.912 55.653 54.840 -0.165 0.000 0.755 161 L CB -0.465 41.513 42.059 -0.137 0.000 0.904 161 L HN 0.442 nan 8.230 nan 0.000 0.435 162 A N 0.013 122.760 122.820 -0.121 0.000 1.908 162 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 162 A C 2.486 180.015 177.584 -0.091 0.000 1.181 162 A CA 1.952 53.941 52.037 -0.080 0.000 0.627 162 A CB -0.726 18.246 19.000 -0.048 0.000 0.818 162 A HN 0.424 nan 8.150 nan 0.000 0.445 163 A N -0.401 122.325 122.820 -0.156 0.000 1.898 163 A HA 0.244 4.563 4.320 -0.002 0.000 0.216 163 A C 2.506 179.967 177.584 -0.205 0.000 1.181 163 A CA 1.908 53.825 52.037 -0.200 0.000 0.620 163 A CB -0.985 17.731 19.000 -0.474 0.000 0.819 163 A HN 1.045 nan 8.150 nan 0.000 0.442 164 A N -0.317 122.361 122.820 -0.236 0.000 1.902 164 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 164 A C 1.977 179.494 177.584 -0.112 0.000 1.181 164 A CA 1.499 53.428 52.037 -0.179 0.000 0.623 164 A CB -0.511 18.379 19.000 -0.183 0.000 0.818 164 A HN 0.462 nan 8.150 nan 0.000 0.443 165 L N -0.963 120.199 121.223 -0.102 0.000 2.558 165 L HA 0.124 4.463 4.340 -0.002 0.000 0.225 165 L C 0.875 177.718 176.870 -0.045 0.000 1.128 165 L CA 0.323 55.119 54.840 -0.072 0.000 0.868 165 L CB -0.391 41.623 42.059 -0.076 0.000 1.006 165 L HN 0.617 nan 8.230 nan 0.000 0.454 166 N N 0.848 119.523 118.700 -0.042 0.000 2.783 166 N HA -0.162 4.577 4.740 -0.002 0.000 0.247 166 N C 0.176 175.683 175.510 -0.004 0.000 1.089 166 N CA 0.207 53.250 53.050 -0.012 0.000 0.690 166 N CB -0.219 38.267 38.487 -0.002 0.000 0.991 166 N HN 0.359 nan 8.380 nan 0.000 0.552 167 A N 0.407 123.221 122.820 -0.011 0.000 2.498 167 A HA 0.065 4.384 4.320 -0.002 0.000 0.239 167 A C 1.193 178.786 177.584 0.016 0.000 1.068 167 A CA 0.303 52.339 52.037 -0.002 0.000 0.766 167 A CB 0.274 19.268 19.000 -0.009 0.000 1.003 167 A HN 0.441 nan 8.150 nan 0.000 0.497 168 D N -0.155 120.255 120.400 0.018 0.000 2.178 168 D HA -0.006 4.633 4.640 -0.002 0.000 0.201 168 D C 0.421 176.739 176.300 0.029 0.000 0.980 168 D CA 1.935 55.949 54.000 0.024 0.000 0.842 168 D CB 0.231 41.043 40.800 0.019 0.000 0.948 168 D HN 0.326 nan 8.370 nan 0.000 0.472 169 V N -0.513 119.416 119.914 0.025 0.000 3.098 169 V HA 0.248 4.367 4.120 -0.002 0.000 0.294 169 V C -1.877 174.226 176.094 0.014 0.000 1.351 169 V CA -1.012 61.302 62.300 0.024 0.000 0.999 169 V CB 2.225 34.054 31.823 0.011 0.000 1.104 169 V HN 0.151 nan 8.190 nan 0.000 0.438 170 C N 5.582 124.889 119.300 0.011 0.000 2.271 170 C HA 0.671 5.130 4.460 -0.002 0.000 0.323 170 C C -0.096 174.868 174.990 -0.043 0.000 1.245 170 C CA -0.313 58.701 59.018 -0.007 0.000 1.548 170 C CB -0.016 27.723 27.740 -0.002 0.000 2.214 170 C HN 0.947 nan 8.230 nan 0.000 0.477 171 E N 5.720 125.879 120.200 -0.068 0.000 2.146 171 E HA 0.374 4.723 4.350 -0.002 0.000 0.282 171 E C -0.428 176.019 176.600 -0.254 0.000 0.989 171 E CA -0.384 55.895 56.400 -0.201 0.000 0.799 171 E CB 1.107 30.681 29.700 -0.210 0.000 1.088 171 E HN 0.583 nan 8.360 nan 0.000 0.397 172 I N 4.100 124.488 120.570 -0.302 0.000 2.307 172 I HA 0.195 4.364 4.170 -0.002 0.000 0.289 172 I C -0.501 175.394 176.117 -0.371 0.000 1.021 172 I CA -0.480 60.677 61.300 -0.238 0.000 1.224 172 I CB -0.261 37.663 38.000 -0.127 0.000 1.376 172 I HN 0.456 nan 8.210 nan 0.000 0.470 173 Y N 4.764 124.896 120.300 -0.281 0.000 2.342 173 Y HA 0.496 5.045 4.550 -0.001 0.000 0.334 173 Y C 0.900 176.711 175.900 -0.150 0.000 1.067 173 Y CA 0.015 57.963 58.100 -0.254 0.000 1.128 173 Y CB 1.857 40.054 38.460 -0.439 0.000 1.200 173 Y HN 0.702 nan 8.280 nan 0.000 0.464 174 S N -0.364 115.336 115.700 0.000 0.000 3.003 174 S HA 0.216 4.685 4.470 -0.002 0.000 0.313 174 S C -0.125 174.358 174.600 -0.194 0.000 1.230 174 S CA -0.309 57.862 58.200 -0.048 0.000 0.977 174 S CB 0.642 63.829 63.200 -0.022 0.000 1.340 174 S HN 0.503 nan 8.310 nan 0.000 0.608 175 D N 0.352 120.662 120.400 -0.149 0.000 2.323 175 D HA 0.129 4.768 4.640 -0.002 0.000 0.209 175 D C 0.805 177.081 176.300 -0.040 0.000 0.973 175 D CA 0.283 54.190 54.000 -0.154 0.000 0.874 175 D CB -0.327 40.508 40.800 0.058 0.000 0.930 175 D HN 0.408 nan 8.370 nan 0.000 0.521 176 V N 1.979 121.886 119.914 -0.013 0.000 2.488 176 V HA 0.147 4.266 4.120 -0.002 0.000 0.277 176 V C 0.029 176.139 176.094 0.027 0.000 1.046 176 V CA -0.377 61.947 62.300 0.040 0.000 0.986 176 V CB 1.121 32.976 31.823 0.053 0.000 0.989 176 V HN 0.204 nan 8.190 nan 0.000 0.475 177 D N 4.266 124.717 120.400 0.085 0.000 2.358 177 D HA 0.506 5.145 4.640 -0.002 0.000 0.224 177 D C 0.405 176.694 176.300 -0.017 0.000 1.123 177 D CA 0.580 54.606 54.000 0.043 0.000 0.833 177 D CB 0.264 41.117 40.800 0.089 0.000 0.946 177 D HN 1.058 nan 8.370 nan 0.000 0.505 178 G N -1.218 107.574 108.800 -0.015 0.000 2.359 178 G HA2 0.160 4.119 3.960 -0.002 0.000 0.314 178 G HA3 0.160 4.119 3.960 -0.002 0.000 0.314 178 G C -1.335 173.513 174.900 -0.087 0.000 1.364 178 G CA -0.688 44.344 45.100 -0.114 0.000 0.978 178 G HN 0.183 nan 8.290 nan 0.000 0.615 179 V N 0.778 120.621 119.914 -0.118 0.000 2.530 179 V HA 0.522 4.641 4.120 -0.002 0.000 0.282 179 V C -0.135 175.879 176.094 -0.134 0.000 1.048 179 V CA -0.063 62.216 62.300 -0.035 0.000 0.997 179 V CB 0.566 32.373 31.823 -0.026 0.000 0.987 179 V HN 0.578 nan 8.190 nan 0.000 0.477 180 Y N 1.559 121.866 120.300 0.012 0.000 2.496 180 Y HA 0.290 4.839 4.550 -0.002 0.000 0.331 180 Y C 1.842 177.772 175.900 0.049 0.000 1.140 180 Y CA -0.231 57.885 58.100 0.026 0.000 1.166 180 Y CB 1.726 40.197 38.460 0.019 0.000 1.249 180 Y HN 0.756 nan 8.280 nan 0.000 0.479 181 T N -1.296 113.410 114.554 0.253 0.000 2.881 181 T HA 0.278 4.627 4.350 -0.002 0.000 0.270 181 T C 0.525 175.393 174.700 0.280 0.000 1.068 181 T CA 0.979 63.230 62.100 0.252 0.000 1.131 181 T CB -0.153 68.927 68.868 0.353 0.000 0.871 181 T HN 0.683 nan 8.240 nan 0.000 0.479 182 A N 0.184 123.124 122.820 0.200 0.000 2.557 182 A HA 0.528 4.847 4.320 -0.002 0.000 0.292 182 A C -1.603 175.981 177.584 0.000 0.000 1.139 182 A CA -0.743 51.337 52.037 0.072 0.000 0.665 182 A CB 0.459 19.414 19.000 -0.074 0.000 1.285 182 A HN 0.102 nan 8.150 nan 0.000 0.433 183 D N 0.628 121.002 120.400 -0.042 0.000 2.363 183 D HA 0.278 4.917 4.640 -0.002 0.000 0.263 183 D C -1.546 174.664 176.300 -0.150 0.000 1.258 183 D CA -1.310 52.639 54.000 -0.086 0.000 0.907 183 D CB 1.097 41.865 40.800 -0.054 0.000 1.107 183 D HN 0.063 nan 8.370 nan 0.000 0.495 184 P HA -0.156 nan 4.420 nan 0.000 0.218 184 P C 1.266 178.471 177.300 -0.159 0.000 1.148 184 P CA 1.200 64.151 63.100 -0.248 0.000 0.822 184 P CB 0.068 31.526 31.700 -0.402 0.000 0.784 185 R N -0.362 120.059 120.500 -0.132 0.000 2.153 185 R HA 0.043 4.382 4.340 -0.002 0.000 0.218 185 R C 1.939 178.194 176.300 -0.074 0.000 1.072 185 R CA 1.196 57.243 56.100 -0.088 0.000 0.990 185 R CB -1.165 29.094 30.300 -0.069 0.000 0.889 185 R HN 0.210 nan 8.270 nan 0.000 0.452 186 I N 1.344 121.866 120.570 -0.080 0.000 2.400 186 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 186 I C 0.420 176.486 176.117 -0.085 0.000 1.109 186 I CA 0.544 61.803 61.300 -0.067 0.000 1.425 186 I CB 0.367 38.334 38.000 -0.055 0.000 1.094 186 I HN -0.107 nan 8.210 nan 0.000 0.425 187 V N 2.802 122.638 119.914 -0.131 0.000 2.266 187 V HA 0.192 4.311 4.120 -0.002 0.000 0.271 187 V C -1.632 174.359 176.094 -0.172 0.000 1.032 187 V CA -1.066 61.122 62.300 -0.187 0.000 0.806 187 V CB 0.744 32.346 31.823 -0.368 0.000 1.052 187 V HN 0.000 nan 8.190 nan 0.000 0.449 188 P HA -0.186 nan 4.420 nan 0.000 0.218 188 P C 1.339 178.609 177.300 -0.050 0.000 1.152 188 P CA 2.141 65.201 63.100 -0.066 0.000 0.857 188 P CB 0.124 31.802 31.700 -0.038 0.000 0.787 189 N N -1.258 117.413 118.700 -0.048 0.000 2.434 189 N HA 0.316 5.055 4.740 -0.002 0.000 0.196 189 N C 0.727 176.274 175.510 0.062 0.000 1.183 189 N CA 0.436 53.504 53.050 0.030 0.000 0.849 189 N CB -0.655 37.894 38.487 0.104 0.000 0.992 189 N HN 0.262 nan 8.380 nan 0.000 0.460 190 A N -0.397 122.379 122.820 -0.073 0.000 2.425 190 A HA 0.524 4.843 4.320 -0.002 0.000 0.242 190 A C 0.290 177.992 177.584 0.196 0.000 1.077 190 A CA 0.109 52.146 52.037 -0.000 0.000 0.781 190 A CB 0.317 19.261 19.000 -0.093 0.000 1.020 190 A HN 0.612 nan 8.150 nan 0.000 0.494 191 Q N -0.145 119.830 119.800 0.292 0.000 2.423 191 Q HA 0.370 4.709 4.340 -0.002 0.000 0.278 191 Q C -0.860 175.233 176.000 0.155 0.000 1.097 191 Q CA -0.822 55.123 55.803 0.237 0.000 0.809 191 Q CB 2.450 31.272 28.738 0.140 0.000 1.391 191 Q HN 0.740 nan 8.270 nan 0.000 0.428 192 K N 2.298 122.633 120.400 -0.107 0.000 2.297 192 K HA 0.189 4.508 4.320 -0.002 0.000 0.286 192 K C -0.667 175.786 176.600 -0.245 0.000 1.053 192 K CA -0.497 55.472 56.287 -0.530 0.000 0.940 192 K CB 0.464 32.588 32.500 -0.628 0.000 1.019 192 K HN 0.383 nan 8.250 nan 0.000 0.475 193 L N 4.620 125.713 121.223 -0.217 0.000 2.416 193 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 193 L C 1.383 178.174 176.870 -0.131 0.000 1.161 193 L CA 0.746 55.511 54.840 -0.125 0.000 0.845 193 L CB 0.727 42.731 42.059 -0.092 0.000 1.119 193 L HN 0.859 nan 8.230 nan 0.000 0.464 194 E N 1.931 122.074 120.200 -0.096 0.000 2.072 194 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 194 E C 0.370 176.917 176.600 -0.088 0.000 0.982 194 E CA 0.959 57.307 56.400 -0.087 0.000 0.803 194 E CB 0.443 30.104 29.700 -0.065 0.000 0.755 194 E HN 0.433 nan 8.360 nan 0.000 0.453 195 K N 0.149 120.497 120.400 -0.086 0.000 2.551 195 K HA 0.443 4.762 4.320 -0.002 0.000 0.269 195 K C -1.849 174.694 176.600 -0.095 0.000 0.949 195 K CA -0.611 55.619 56.287 -0.096 0.000 0.849 195 K CB 1.503 33.947 32.500 -0.094 0.000 1.411 195 K HN 0.069 nan 8.250 nan 0.000 0.432 196 L N -0.911 120.242 121.223 -0.116 0.000 2.600 196 L HA 0.627 4.966 4.340 -0.002 0.000 0.257 196 L C -0.485 176.283 176.870 -0.170 0.000 1.048 196 L CA -0.982 53.791 54.840 -0.112 0.000 0.869 196 L CB 1.678 43.691 42.059 -0.076 0.000 1.482 196 L HN 0.736 nan 8.230 nan 0.000 0.408 197 S N -0.347 115.263 115.700 -0.150 0.000 2.614 197 S HA 0.391 4.860 4.470 -0.002 0.000 0.265 197 S C 0.804 175.311 174.600 -0.155 0.000 1.303 197 S CA -0.382 57.694 58.200 -0.206 0.000 1.000 197 S CB 0.464 63.603 63.200 -0.102 0.000 0.935 197 S HN 0.529 nan 8.310 nan 0.000 0.551 198 F N 1.904 121.843 119.950 -0.019 0.000 2.069 198 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 198 F C 2.747 178.534 175.800 -0.022 0.000 1.113 198 F CA 1.818 59.808 58.000 -0.016 0.000 1.214 198 F CB -0.801 38.191 39.000 -0.014 0.000 0.978 198 F HN 0.742 nan 8.300 nan 0.000 0.474 199 E N 0.616 120.919 120.200 0.171 0.000 2.274 199 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 199 E C 1.697 178.318 176.600 0.035 0.000 0.996 199 E CA 1.137 57.584 56.400 0.078 0.000 0.840 199 E CB -0.785 28.943 29.700 0.047 0.000 0.772 199 E HN 0.536 nan 8.360 nan 0.000 0.491 200 E N 0.361 120.572 120.200 0.018 0.000 2.047 200 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 200 E C 1.998 178.603 176.600 0.008 0.000 0.987 200 E CA 1.395 57.793 56.400 -0.004 0.000 0.799 200 E CB -0.150 29.534 29.700 -0.026 0.000 0.752 200 E HN 0.119 nan 8.360 nan 0.000 0.449 201 M N 0.775 120.389 119.600 0.023 0.000 2.065 201 M HA -0.173 4.306 4.480 -0.002 0.000 0.259 201 M C 1.887 178.210 176.300 0.039 0.000 1.069 201 M CA 1.344 56.664 55.300 0.034 0.000 1.110 201 M CB -0.286 32.349 32.600 0.059 0.000 1.328 201 M HN 0.060 nan 8.290 nan 0.000 0.405 202 L N 0.381 121.634 121.223 0.050 0.000 2.021 202 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 202 L C 2.486 179.365 176.870 0.014 0.000 1.074 202 L CA 1.962 56.820 54.840 0.030 0.000 0.760 202 L CB -1.877 40.196 42.059 0.023 0.000 0.889 202 L HN 0.410 nan 8.230 nan 0.000 0.433 203 E N -0.522 119.683 120.200 0.008 0.000 2.047 203 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 203 E C 2.431 179.033 176.600 0.004 0.000 0.987 203 E CA 0.677 57.075 56.400 -0.002 0.000 0.799 203 E CB -0.236 29.456 29.700 -0.013 0.000 0.752 203 E HN 0.443 nan 8.360 nan 0.000 0.449 204 L N 0.419 121.648 121.223 0.010 0.000 2.042 204 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 204 L C 2.364 179.249 176.870 0.025 0.000 1.076 204 L CA 1.353 56.205 54.840 0.020 0.000 0.749 204 L CB -0.313 41.761 42.059 0.024 0.000 0.893 204 L HN 0.084 nan 8.230 nan 0.000 0.432 205 A N -1.059 121.775 122.820 0.024 0.000 2.123 205 A HA 0.119 4.438 4.320 -0.002 0.000 0.214 205 A C 2.354 179.951 177.584 0.021 0.000 1.152 205 A CA 0.938 52.991 52.037 0.026 0.000 0.728 205 A CB -0.323 18.694 19.000 0.029 0.000 0.814 205 A HN 0.385 nan 8.150 nan 0.000 0.464 206 A N -0.583 122.245 122.820 0.014 0.000 2.015 206 A HA 0.129 4.448 4.320 -0.002 0.000 0.219 206 A C 2.110 179.702 177.584 0.013 0.000 1.163 206 A CA 1.888 53.931 52.037 0.009 0.000 0.646 206 A CB -0.418 18.581 19.000 -0.001 0.000 0.806 206 A HN 1.100 nan 8.150 nan 0.000 0.448 207 V N -2.167 117.757 119.914 0.017 0.000 3.219 207 V HA 0.405 4.524 4.120 -0.002 0.000 0.240 207 V C 1.472 177.583 176.094 0.030 0.000 1.222 207 V CA 1.319 63.632 62.300 0.022 0.000 1.181 207 V CB -0.303 31.532 31.823 0.020 0.000 0.941 207 V HN 0.443 nan 8.190 nan 0.000 0.471 208 G N 0.708 109.527 108.800 0.032 0.000 3.022 208 G HA2 0.297 4.256 3.960 -0.002 0.000 0.157 208 G HA3 0.297 4.256 3.960 -0.002 0.000 0.157 208 G C -0.108 174.812 174.900 0.033 0.000 1.691 208 G CA 0.327 45.449 45.100 0.036 0.000 1.079 208 G HN 0.510 nan 8.290 nan 0.000 0.549 209 S N 0.173 115.894 115.700 0.034 0.000 2.525 209 S HA 0.330 4.799 4.470 -0.002 0.000 0.278 209 S C -0.105 174.515 174.600 0.033 0.000 1.234 209 S CA -0.482 57.737 58.200 0.032 0.000 1.058 209 S CB 1.458 64.677 63.200 0.032 0.000 0.983 209 S HN 0.337 nan 8.310 nan 0.000 0.495 210 K N 2.993 123.412 120.400 0.032 0.000 2.294 210 K HA 0.152 4.471 4.320 -0.002 0.000 0.288 210 K C 0.268 176.888 176.600 0.033 0.000 1.072 210 K CA -0.153 56.153 56.287 0.032 0.000 0.960 210 K CB 0.119 32.637 32.500 0.031 0.000 1.043 210 K HN 0.486 nan 8.250 nan 0.000 0.455 211 I N 2.738 123.328 120.570 0.034 0.000 2.628 211 I HA -0.006 4.163 4.170 -0.002 0.000 0.255 211 I C 0.687 176.819 176.117 0.025 0.000 1.119 211 I CA 0.659 61.978 61.300 0.032 0.000 1.448 211 I CB -0.255 37.767 38.000 0.037 0.000 1.133 211 I HN 0.367 nan 8.210 nan 0.000 0.438 212 L N -0.628 120.611 121.223 0.027 0.000 2.332 212 L HA 0.386 4.725 4.340 -0.002 0.000 0.269 212 L C 0.010 176.901 176.870 0.035 0.000 1.016 212 L CA -0.653 54.204 54.840 0.027 0.000 0.809 212 L CB 1.014 43.091 42.059 0.030 0.000 1.280 212 L HN -0.320 nan 8.230 nan 0.000 0.447 213 V N 2.638 122.576 119.914 0.040 0.000 2.485 213 V HA -0.062 4.057 4.120 -0.002 0.000 0.287 213 V C 1.431 177.555 176.094 0.050 0.000 1.022 213 V CA -0.100 62.227 62.300 0.046 0.000 1.067 213 V CB 0.576 32.432 31.823 0.054 0.000 0.967 213 V HN 0.613 nan 8.190 nan 0.000 0.479 214 L N 5.273 126.518 121.223 0.038 0.000 2.043 214 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 214 L C 2.471 179.357 176.870 0.027 0.000 1.075 214 L CA 1.989 56.845 54.840 0.027 0.000 0.752 214 L CB -0.684 41.383 42.059 0.014 0.000 0.891 214 L HN 0.663 nan 8.230 nan 0.000 0.432 215 R N -1.049 119.476 120.500 0.041 0.000 2.105 215 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 215 R C 2.499 178.897 176.300 0.162 0.000 1.135 215 R CA 1.555 57.690 56.100 0.058 0.000 0.967 215 R CB -0.221 30.137 30.300 0.097 0.000 0.861 215 R HN 0.634 nan 8.270 nan 0.000 0.442 216 S N -0.946 114.867 115.700 0.189 0.000 2.428 216 S HA -0.044 4.425 4.470 -0.002 0.000 0.230 216 S C 1.874 176.588 174.600 0.190 0.000 1.014 216 S CA 0.983 59.335 58.200 0.252 0.000 0.957 216 S CB -0.031 63.241 63.200 0.121 0.000 0.784 216 S HN 0.113 nan 8.310 nan 0.000 0.499 217 V N 1.670 121.643 119.914 0.099 0.000 2.871 217 V HA 0.012 4.131 4.120 -0.002 0.000 0.256 217 V C 2.706 178.788 176.094 -0.020 0.000 1.082 217 V CA 1.747 64.084 62.300 0.062 0.000 1.105 217 V CB -0.849 31.017 31.823 0.073 0.000 0.713 217 V HN 0.465 nan 8.190 nan 0.000 0.473 218 E N -0.003 120.164 120.200 -0.055 0.000 2.152 218 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 218 E C 1.929 178.398 176.600 -0.218 0.000 0.983 218 E CA 1.292 57.587 56.400 -0.174 0.000 0.818 218 E CB -0.322 29.237 29.700 -0.235 0.000 0.758 218 E HN 0.667 nan 8.360 nan 0.000 0.467 219 Y N 0.132 120.418 120.300 -0.024 0.000 2.200 219 Y HA -0.072 4.477 4.550 -0.001 0.000 0.290 219 Y C 2.322 178.237 175.900 0.024 0.000 1.137 219 Y CA 1.173 59.335 58.100 0.103 0.000 1.163 219 Y CB -0.851 37.681 38.460 0.120 0.000 0.988 219 Y HN 0.145 nan 8.280 nan 0.000 0.518 220 A N 0.426 123.257 122.820 0.019 0.000 1.892 220 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 220 A C 2.347 179.384 177.584 -0.910 0.000 1.188 220 A CA 2.147 54.017 52.037 -0.279 0.000 0.631 220 A CB -0.809 18.081 19.000 -0.184 0.000 0.822 220 A HN 0.427 nan 8.150 nan 0.000 0.447 221 R N -0.547 119.370 120.500 -0.972 0.000 2.070 221 R HA -0.127 4.212 4.340 -0.002 0.000 0.233 221 R C 2.402 178.405 176.300 -0.495 0.000 1.137 221 R CA 1.574 57.100 56.100 -0.957 0.000 0.945 221 R CB -0.496 29.574 30.300 -0.384 0.000 0.845 221 R HN 0.456 nan 8.270 nan 0.000 0.430 222 A N 0.011 122.607 122.820 -0.373 0.000 1.908 222 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 222 A C 1.625 178.878 177.584 -0.552 0.000 1.181 222 A CA 1.387 53.147 52.037 -0.463 0.000 0.627 222 A CB -0.421 18.232 19.000 -0.578 0.000 0.818 222 A HN 0.416 nan 8.150 nan 0.000 0.445 223 F N -1.063 118.807 119.950 -0.134 0.000 2.678 223 F HA 0.266 4.792 4.527 -0.001 0.000 0.305 223 F C 0.851 176.612 175.800 -0.066 0.000 1.090 223 F CA 0.091 58.048 58.000 -0.070 0.000 1.272 223 F CB -0.222 38.761 39.000 -0.028 0.000 1.060 223 F HN 0.390 nan 8.300 nan 0.000 0.576 224 N N 1.597 120.289 118.700 -0.012 0.000 2.727 224 N HA -0.198 4.541 4.740 -0.002 0.000 0.251 224 N C -0.806 174.813 175.510 0.181 0.000 1.040 224 N CA 0.225 53.336 53.050 0.101 0.000 0.712 224 N CB -0.672 37.902 38.487 0.144 0.000 0.912 224 N HN 0.171 nan 8.380 nan 0.000 0.545 225 V N 1.230 121.227 119.914 0.138 0.000 2.334 225 V HA 0.574 4.693 4.120 -0.002 0.000 0.281 225 V C -2.237 174.039 176.094 0.304 0.000 1.016 225 V CA -1.602 60.799 62.300 0.168 0.000 0.832 225 V CB 1.470 33.343 31.823 0.085 0.000 0.999 225 V HN 0.061 nan 8.190 nan 0.000 0.439 226 P HA 0.212 nan 4.420 nan 0.000 0.264 226 P C -0.733 176.657 177.300 0.151 0.000 1.193 226 P CA 0.445 63.672 63.100 0.213 0.000 0.763 226 P CB 0.381 32.128 31.700 0.078 0.000 0.810 227 L N 3.592 124.906 121.223 0.152 0.000 2.334 227 L HA 0.605 4.944 4.340 -0.002 0.000 0.273 227 L C 0.696 177.557 176.870 -0.015 0.000 1.013 227 L CA -0.750 54.129 54.840 0.066 0.000 0.816 227 L CB 1.987 44.107 42.059 0.101 0.000 1.278 227 L HN 0.273 nan 8.230 nan 0.000 0.431 228 R N 1.919 122.374 120.500 -0.076 0.000 2.422 228 R HA 0.465 4.804 4.340 -0.002 0.000 0.307 228 R C -1.529 174.652 176.300 -0.198 0.000 1.004 228 R CA -0.515 55.507 56.100 -0.131 0.000 0.882 228 R CB 1.572 31.785 30.300 -0.145 0.000 1.164 228 R HN 0.435 nan 8.270 nan 0.000 0.489 229 V N 6.238 126.059 119.914 -0.155 0.000 2.470 229 V HA 0.317 4.436 4.120 -0.002 0.000 0.276 229 V C 0.302 176.274 176.094 -0.203 0.000 1.040 229 V CA 0.262 62.462 62.300 -0.167 0.000 1.008 229 V CB 0.436 32.203 31.823 -0.094 0.000 0.990 229 V HN 0.820 nan 8.190 nan 0.000 0.477 230 R N 2.749 123.079 120.500 -0.284 0.000 2.766 230 R HA 0.670 5.009 4.340 -0.002 0.000 0.270 230 R C -0.930 175.274 176.300 -0.161 0.000 1.035 230 R CA -0.730 55.230 56.100 -0.233 0.000 0.911 230 R CB 1.632 31.760 30.300 -0.287 0.000 1.243 230 R HN 0.445 nan 8.270 nan 0.000 0.460 231 S N -0.280 115.401 115.700 -0.032 0.000 2.554 231 S HA 0.162 4.631 4.470 -0.002 0.000 0.278 231 S C 0.668 175.365 174.600 0.161 0.000 1.242 231 S CA -0.255 57.947 58.200 0.003 0.000 1.051 231 S CB 1.089 64.293 63.200 0.007 0.000 0.986 231 S HN 0.660 nan 8.310 nan 0.000 0.502 232 S N 3.800 119.536 115.700 0.060 0.000 2.631 232 S HA 0.163 4.632 4.470 -0.002 0.000 0.217 232 S C 0.593 175.292 174.600 0.166 0.000 0.958 232 S CA -0.181 58.100 58.200 0.135 0.000 0.920 232 S CB -0.539 62.743 63.200 0.137 0.000 0.776 232 S HN 0.853 nan 8.310 nan 0.000 0.517 233 Y N 2.200 122.581 120.300 0.135 0.000 2.467 233 Y HA 0.326 4.874 4.550 -0.002 0.000 0.250 233 Y C 1.194 177.142 175.900 0.080 0.000 1.155 233 Y CA -0.468 57.684 58.100 0.088 0.000 1.249 233 Y CB 0.450 38.955 38.460 0.075 0.000 1.146 233 Y HN 0.489 nan 8.280 nan 0.000 0.524 234 S N -1.226 114.602 115.700 0.214 0.000 2.638 234 S HA 0.300 4.769 4.470 -0.002 0.000 0.274 234 S C -0.388 174.290 174.600 0.131 0.000 1.157 234 S CA -0.970 57.320 58.200 0.150 0.000 0.826 234 S CB 1.311 64.589 63.200 0.130 0.000 1.139 234 S HN 0.026 nan 8.310 nan 0.000 0.474 235 N N 1.262 120.022 118.700 0.100 0.000 2.314 235 N HA 0.166 4.905 4.740 -0.002 0.000 0.200 235 N C -0.523 175.030 175.510 0.071 0.000 1.135 235 N CA 0.027 53.131 53.050 0.089 0.000 0.835 235 N CB -0.185 38.344 38.487 0.069 0.000 0.989 235 N HN 0.690 nan 8.380 nan 0.000 0.478 236 D N 1.653 122.092 120.400 0.065 0.000 2.458 236 D HA -0.001 4.638 4.640 -0.002 0.000 0.243 236 D C -1.265 175.046 176.300 0.019 0.000 1.146 236 D CA -1.157 52.865 54.000 0.037 0.000 0.877 236 D CB 1.837 42.658 40.800 0.035 0.000 1.176 236 D HN 0.087 nan 8.370 nan 0.000 0.461 237 P HA 0.010 nan 4.420 nan 0.000 0.223 237 P C 0.909 178.170 177.300 -0.065 0.000 1.151 237 P CA 0.925 64.011 63.100 -0.024 0.000 0.787 237 P CB 0.293 31.979 31.700 -0.024 0.000 0.788 238 G N -0.657 108.100 108.800 -0.072 0.000 2.498 238 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.245 238 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.245 238 G C -0.711 174.114 174.900 -0.124 0.000 1.204 238 G CA 0.041 45.076 45.100 -0.108 0.000 0.933 238 G HN 0.333 nan 8.290 nan 0.000 0.574 239 T N 0.807 115.282 114.554 -0.132 0.000 2.824 239 T HA 0.574 4.923 4.350 -0.002 0.000 0.282 239 T C -0.497 174.139 174.700 -0.107 0.000 0.993 239 T CA -0.293 61.733 62.100 -0.123 0.000 0.967 239 T CB 1.944 70.734 68.868 -0.130 0.000 0.960 239 T HN 0.931 nan 8.240 nan 0.000 0.441 240 L N 3.706 124.870 121.223 -0.100 0.000 2.312 240 L HA 0.627 4.966 4.340 -0.002 0.000 0.281 240 L C -1.173 175.629 176.870 -0.115 0.000 1.070 240 L CA -0.555 54.227 54.840 -0.098 0.000 0.805 240 L CB 0.492 42.495 42.059 -0.094 0.000 1.174 240 L HN 0.538 nan 8.230 nan 0.000 0.434 241 I N 5.706 126.209 120.570 -0.111 0.000 2.405 241 I HA 0.697 4.866 4.170 -0.002 0.000 0.280 241 I C -0.255 175.633 176.117 -0.382 0.000 1.027 241 I CA 0.070 61.269 61.300 -0.169 0.000 1.161 241 I CB 1.063 39.056 38.000 -0.011 0.000 1.300 241 I HN 0.703 nan 8.210 nan 0.000 0.463 242 A N 4.321 126.783 122.820 -0.597 0.000 2.520 242 A HA 0.926 5.245 4.320 -0.002 0.000 0.298 242 A C -0.058 177.091 177.584 -0.726 0.000 1.051 242 A CA -0.144 51.464 52.037 -0.717 0.000 0.690 242 A CB 1.298 20.134 19.000 -0.273 0.000 1.281 242 A HN 1.252 nan 8.150 nan 0.000 0.402 243 G N 0.128 108.506 108.800 -0.703 0.000 2.733 243 G HA2 0.324 4.283 3.960 -0.002 0.000 0.686 243 G HA3 0.324 4.283 3.960 -0.002 0.000 0.686 243 G C 0.083 174.870 174.900 -0.188 0.000 1.373 243 G CA 0.053 44.999 45.100 -0.257 0.000 0.838 243 G HN 2.086 nan 8.290 nan 0.000 0.588 244 S N 0.255 115.970 115.700 0.025 0.000 2.610 244 S HA 0.522 4.991 4.470 -0.002 0.000 0.273 244 S C 2.081 176.678 174.600 -0.004 0.000 1.274 244 S CA 0.429 58.667 58.200 0.063 0.000 1.023 244 S CB 0.809 64.059 63.200 0.083 0.000 0.962 244 S HN 1.423 nan 8.310 nan 0.000 0.523 245 M N 2.596 122.196 119.600 -0.001 0.000 2.159 245 M HA 0.073 4.552 4.480 -0.002 0.000 0.263 245 M C 1.823 178.118 176.300 -0.008 0.000 1.063 245 M CA 2.176 57.468 55.300 -0.014 0.000 1.110 245 M CB -1.527 31.066 32.600 -0.011 0.000 1.374 245 M HN 0.669 nan 8.290 nan 0.000 0.411 246 E N 1.617 121.816 120.200 -0.001 0.000 2.265 246 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 246 E C 1.001 177.598 176.600 -0.005 0.000 0.996 246 E CA 1.681 58.078 56.400 -0.004 0.000 0.832 246 E CB -0.858 28.840 29.700 -0.003 0.000 0.756 246 E HN 0.758 nan 8.360 nan 0.000 0.491 247 D N -1.058 119.340 120.400 -0.003 0.000 2.525 247 D HA 0.256 4.895 4.640 -0.002 0.000 0.229 247 D C -0.742 175.551 176.300 -0.012 0.000 1.202 247 D CA -0.275 53.721 54.000 -0.005 0.000 0.828 247 D CB 0.262 41.063 40.800 0.001 0.000 1.008 247 D HN 0.321 nan 8.370 nan 0.000 0.493 248 I N 1.504 122.065 120.570 -0.014 0.000 2.377 248 I HA 0.254 4.423 4.170 -0.002 0.000 0.293 248 I C -2.225 173.886 176.117 -0.009 0.000 0.987 248 I CA -2.428 58.862 61.300 -0.017 0.000 1.185 248 I CB 1.540 39.526 38.000 -0.023 0.000 1.341 248 I HN -0.293 nan 8.210 nan 0.000 0.455 249 P HA -0.016 nan 4.420 nan 0.000 0.262 249 P C 0.852 178.158 177.300 0.010 0.000 1.182 249 P CA 0.112 63.212 63.100 -0.001 0.000 0.761 249 P CB 0.640 32.340 31.700 0.001 0.000 0.795 250 V N 3.519 123.436 119.914 0.005 0.000 2.594 250 V HA -0.245 3.874 4.120 -0.002 0.000 0.253 250 V C 1.941 178.077 176.094 0.071 0.000 1.069 250 V CA 2.375 64.681 62.300 0.010 0.000 1.082 250 V CB -0.817 30.983 31.823 -0.038 0.000 0.680 250 V HN 0.700 nan 8.190 nan 0.000 0.469 251 E N -0.030 120.208 120.200 0.064 0.000 2.107 251 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 251 E C 2.040 178.690 176.600 0.084 0.000 0.982 251 E CA 1.245 57.709 56.400 0.107 0.000 0.809 251 E CB -0.540 29.196 29.700 0.061 0.000 0.756 251 E HN 0.635 nan 8.360 nan 0.000 0.459 252 E N 2.072 122.298 120.200 0.044 0.000 2.208 252 E HA 0.173 4.522 4.350 -0.002 0.000 0.193 252 E C 1.248 177.854 176.600 0.010 0.000 0.988 252 E CA 0.721 57.131 56.400 0.017 0.000 0.828 252 E CB -0.446 29.256 29.700 0.003 0.000 0.763 252 E HN 0.533 nan 8.360 nan 0.000 0.478 253 A N 0.098 122.935 122.820 0.028 0.000 2.520 253 A HA 0.481 4.800 4.320 -0.002 0.000 0.235 253 A C 0.749 178.323 177.584 -0.017 0.000 1.065 253 A CA 0.512 52.556 52.037 0.012 0.000 0.764 253 A CB 0.060 19.082 19.000 0.037 0.000 1.002 253 A HN 1.209 nan 8.150 nan 0.000 0.502 254 V N 0.023 119.914 119.914 -0.039 0.000 3.158 254 V HA 0.689 4.808 4.120 -0.002 0.000 0.311 254 V C -0.377 175.667 176.094 -0.082 0.000 1.181 254 V CA -1.439 60.822 62.300 -0.066 0.000 1.054 254 V CB 1.338 33.127 31.823 -0.056 0.000 1.085 254 V HN 0.686 nan 8.190 nan 0.000 0.446 255 L N 1.236 122.393 121.223 -0.110 0.000 2.397 255 L HA 0.422 4.761 4.340 -0.002 0.000 0.271 255 L C 1.302 178.114 176.870 -0.096 0.000 1.148 255 L CA 0.619 55.372 54.840 -0.146 0.000 0.825 255 L CB 0.547 42.459 42.059 -0.246 0.000 1.117 255 L HN 1.014 nan 8.230 nan 0.000 0.456 256 T N 0.896 115.402 114.554 -0.081 0.000 3.045 256 T HA 0.383 4.732 4.350 -0.002 0.000 0.239 256 T C 0.625 175.319 174.700 -0.011 0.000 1.008 256 T CA 0.683 62.757 62.100 -0.043 0.000 1.143 256 T CB 0.809 69.655 68.868 -0.037 0.000 0.894 256 T HN 0.824 nan 8.240 nan 0.000 0.451 257 G N -0.052 108.748 108.800 -0.000 0.000 2.342 257 G HA2 0.478 4.437 3.960 -0.002 0.000 0.297 257 G HA3 0.478 4.437 3.960 -0.002 0.000 0.297 257 G C -2.170 172.781 174.900 0.084 0.000 1.313 257 G CA -0.626 44.514 45.100 0.066 0.000 0.830 257 G HN 0.110 nan 8.290 nan 0.000 0.506 258 V N 0.274 120.278 119.914 0.150 0.000 2.495 258 V HA 0.791 4.910 4.120 -0.002 0.000 0.298 258 V C 0.387 176.548 176.094 0.113 0.000 1.031 258 V CA -0.208 62.181 62.300 0.148 0.000 0.871 258 V CB 1.248 33.191 31.823 0.200 0.000 0.988 258 V HN 1.503 nan 8.190 nan 0.000 0.432 259 A N 3.287 126.165 122.820 0.096 0.000 2.342 259 A HA 0.906 5.225 4.320 -0.002 0.000 0.323 259 A C 0.058 177.683 177.584 0.068 0.000 1.125 259 A CA -0.417 51.663 52.037 0.071 0.000 0.785 259 A CB 1.412 20.446 19.000 0.057 0.000 1.221 259 A HN 0.936 nan 8.150 nan 0.000 0.463 260 T N -0.964 113.620 114.554 0.050 0.000 2.908 260 T HA 0.720 5.069 4.350 -0.002 0.000 0.290 260 T C -1.360 173.360 174.700 0.033 0.000 1.034 260 T CA -0.590 61.535 62.100 0.042 0.000 1.010 260 T CB 1.941 70.827 68.868 0.030 0.000 1.068 260 T HN 0.552 nan 8.240 nan 0.000 0.481 261 D N 0.649 121.068 120.400 0.030 0.000 2.591 261 D HA 0.214 4.853 4.640 -0.002 0.000 0.222 261 D C -0.313 175.998 176.300 0.019 0.000 1.360 261 D CA -0.652 53.364 54.000 0.026 0.000 0.967 261 D CB 1.374 42.192 40.800 0.030 0.000 1.456 261 D HN 0.813 nan 8.370 nan 0.000 0.588 262 K N 1.406 121.814 120.400 0.014 0.000 2.726 262 K HA 0.245 4.564 4.320 -0.002 0.000 0.209 262 K C 0.343 176.948 176.600 0.009 0.000 1.082 262 K CA -0.383 55.908 56.287 0.007 0.000 1.081 262 K CB 0.303 32.805 32.500 0.003 0.000 0.830 262 K HN 0.116 nan 8.250 nan 0.000 0.470 263 S N -0.684 115.026 115.700 0.017 0.000 2.523 263 S HA 0.129 4.599 4.470 -0.002 0.000 0.217 263 S C -0.018 174.600 174.600 0.029 0.000 0.996 263 S CA -0.496 57.718 58.200 0.023 0.000 0.921 263 S CB 0.053 63.270 63.200 0.029 0.000 0.829 263 S HN 0.237 nan 8.310 nan 0.000 0.495 264 E N 1.709 121.923 120.200 0.023 0.000 2.242 264 E HA 0.697 5.046 4.350 -0.002 0.000 0.275 264 E C -0.339 176.265 176.600 0.006 0.000 1.002 264 E CA -0.394 56.024 56.400 0.030 0.000 0.841 264 E CB 1.751 31.469 29.700 0.031 0.000 1.109 264 E HN 0.384 nan 8.360 nan 0.000 0.394 265 A N 2.272 125.106 122.820 0.024 0.000 2.269 265 A HA 0.493 4.812 4.320 -0.002 0.000 0.319 265 A C -0.143 177.405 177.584 -0.060 0.000 1.110 265 A CA -0.527 51.496 52.037 -0.024 0.000 0.847 265 A CB 0.786 19.851 19.000 0.110 0.000 1.161 265 A HN 0.492 nan 8.150 nan 0.000 0.497 266 K N 1.009 121.323 120.400 -0.143 0.000 2.463 266 K HA 0.595 4.914 4.320 -0.002 0.000 0.255 266 K C -1.933 174.521 176.600 -0.243 0.000 0.942 266 K CA -0.376 55.799 56.287 -0.187 0.000 0.814 266 K CB 1.615 34.028 32.500 -0.144 0.000 1.122 266 K HN 0.419 nan 8.250 nan 0.000 0.425 267 V N 3.094 122.715 119.914 -0.488 0.000 2.540 267 V HA 0.436 4.555 4.120 -0.002 0.000 0.302 267 V C -0.594 175.202 176.094 -0.496 0.000 1.035 267 V CA -0.660 61.327 62.300 -0.522 0.000 0.873 267 V CB 1.953 33.257 31.823 -0.867 0.000 0.992 267 V HN 0.863 nan 8.190 nan 0.000 0.428 268 T N 3.767 118.175 114.554 -0.244 0.000 2.824 268 T HA 0.564 4.913 4.350 -0.002 0.000 0.282 268 T C -0.562 174.048 174.700 -0.149 0.000 0.993 268 T CA -0.427 61.574 62.100 -0.165 0.000 0.967 268 T CB 1.782 70.588 68.868 -0.104 0.000 0.960 268 T HN 0.336 nan 8.240 nan 0.000 0.441 269 V N 4.970 124.770 119.914 -0.190 0.000 2.347 269 V HA 0.443 4.562 4.120 -0.002 0.000 0.280 269 V C -0.160 175.815 176.094 -0.199 0.000 1.021 269 V CA -0.761 61.352 62.300 -0.310 0.000 0.847 269 V CB 0.887 32.319 31.823 -0.651 0.000 0.990 269 V HN 0.708 nan 8.190 nan 0.000 0.444 270 L N 3.776 124.941 121.223 -0.097 0.000 2.343 270 L HA 0.756 5.095 4.340 -0.002 0.000 0.275 270 L C 1.128 178.029 176.870 0.052 0.000 1.056 270 L CA -0.215 54.616 54.840 -0.015 0.000 0.804 270 L CB 1.389 43.457 42.059 0.015 0.000 1.203 270 L HN 0.875 nan 8.230 nan 0.000 0.440 271 G N 2.979 111.814 108.800 0.060 0.000 2.248 271 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.263 271 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.263 271 G C -0.263 174.735 174.900 0.163 0.000 1.082 271 G CA 0.023 45.187 45.100 0.107 0.000 0.863 271 G HN 0.610 nan 8.290 nan 0.000 0.495 272 I N -1.582 119.057 120.570 0.116 0.000 2.321 272 I HA 0.629 4.798 4.170 -0.002 0.000 0.291 272 I C 0.545 176.726 176.117 0.107 0.000 0.998 272 I CA -0.894 60.498 61.300 0.154 0.000 1.227 272 I CB 1.639 39.677 38.000 0.064 0.000 1.368 272 I HN 0.001 nan 8.210 nan 0.000 0.466 273 S N 3.833 119.604 115.700 0.119 0.000 2.537 273 S HA -0.048 4.421 4.470 -0.002 0.000 0.286 273 S C 0.366 175.005 174.600 0.066 0.000 1.299 273 S CA 0.013 58.260 58.200 0.079 0.000 1.067 273 S CB 0.201 63.444 63.200 0.072 0.000 0.864 273 S HN 0.659 nan 8.310 nan 0.000 0.494 274 D N 3.162 123.592 120.400 0.049 0.000 2.671 274 D HA 0.114 4.753 4.640 -0.002 0.000 0.228 274 D C 0.028 176.351 176.300 0.038 0.000 1.102 274 D CA -0.199 53.825 54.000 0.041 0.000 1.044 274 D CB -0.458 40.361 40.800 0.032 0.000 1.113 274 D HN 0.553 nan 8.370 nan 0.000 0.480 275 K N 0.142 120.569 120.400 0.044 0.000 2.469 275 K HA 0.657 4.976 4.320 -0.002 0.000 0.254 275 K C -2.952 173.674 176.600 0.043 0.000 0.939 275 K CA -2.026 54.284 56.287 0.038 0.000 0.812 275 K CB 1.377 33.898 32.500 0.036 0.000 1.301 275 K HN -0.235 nan 8.250 nan 0.000 0.433 276 P HA -0.012 nan 4.420 nan 0.000 0.263 276 P C 0.663 177.990 177.300 0.044 0.000 1.175 276 P CA 1.461 64.583 63.100 0.037 0.000 0.761 276 P CB 0.489 32.206 31.700 0.027 0.000 0.794 277 G N 2.198 111.029 108.800 0.053 0.000 2.234 277 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.235 277 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.235 277 G C 1.093 176.042 174.900 0.082 0.000 0.997 277 G CA -0.043 45.093 45.100 0.059 0.000 0.623 277 G HN 0.488 nan 8.290 nan 0.000 0.514 278 E N 0.792 121.049 120.200 0.093 0.000 2.046 278 E HA 0.159 4.508 4.350 -0.002 0.000 0.190 278 E C 2.894 179.573 176.600 0.130 0.000 0.982 278 E CA 1.440 57.920 56.400 0.135 0.000 0.800 278 E CB -0.818 28.967 29.700 0.141 0.000 0.756 278 E HN 0.861 nan 8.360 nan 0.000 0.449 279 A N 1.839 124.721 122.820 0.102 0.000 1.948 279 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 279 A C 2.435 180.127 177.584 0.180 0.000 1.177 279 A CA 2.392 54.503 52.037 0.123 0.000 0.636 279 A CB -0.687 18.415 19.000 0.169 0.000 0.815 279 A HN 0.269 nan 8.150 nan 0.000 0.449 280 A N -0.401 122.508 122.820 0.148 0.000 1.902 280 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 280 A C 2.115 179.771 177.584 0.121 0.000 1.181 280 A CA 1.824 53.943 52.037 0.138 0.000 0.623 280 A CB -0.430 18.624 19.000 0.089 0.000 0.818 280 A HN 0.562 nan 8.150 nan 0.000 0.443 281 K N -0.392 120.079 120.400 0.118 0.000 2.057 281 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 281 K C 1.934 178.612 176.600 0.131 0.000 1.049 281 K CA 1.481 57.846 56.287 0.130 0.000 0.931 281 K CB -0.449 32.154 32.500 0.172 0.000 0.714 281 K HN 0.338 nan 8.250 nan 0.000 0.440 282 V N 0.868 120.821 119.914 0.064 0.000 2.220 282 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 282 V C 2.006 177.936 176.094 -0.275 0.000 1.049 282 V CA 1.906 64.093 62.300 -0.188 0.000 1.003 282 V CB -0.594 30.843 31.823 -0.643 0.000 0.634 282 V HN 0.202 nan 8.190 nan 0.000 0.444 283 F N -0.299 119.602 119.950 -0.081 0.000 2.604 283 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 283 F C 2.456 178.212 175.800 -0.074 0.000 1.131 283 F CA 0.976 58.897 58.000 -0.131 0.000 1.457 283 F CB -0.250 38.666 39.000 -0.140 0.000 1.095 283 F HN 0.004 nan 8.300 nan 0.000 0.574 284 R N 1.217 121.783 120.500 0.110 0.000 2.057 284 R HA -0.020 4.319 4.340 -0.002 0.000 0.229 284 R C 2.278 178.605 176.300 0.045 0.000 1.136 284 R CA 1.536 57.678 56.100 0.070 0.000 0.952 284 R CB -0.931 29.406 30.300 0.062 0.000 0.848 284 R HN 0.126 nan 8.270 nan 0.000 0.430 285 A N 0.460 123.304 122.820 0.040 0.000 1.940 285 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 285 A C 2.225 179.820 177.584 0.018 0.000 1.176 285 A CA 1.498 53.556 52.037 0.034 0.000 0.631 285 A CB -0.633 18.402 19.000 0.058 0.000 0.814 285 A HN 0.363 nan 8.150 nan 0.000 0.446 286 L N -1.148 120.069 121.223 -0.010 0.000 2.156 286 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 286 L C 3.047 179.922 176.870 0.008 0.000 1.095 286 L CA 0.835 55.660 54.840 -0.024 0.000 0.770 286 L CB -0.447 41.537 42.059 -0.125 0.000 0.914 286 L HN 0.441 nan 8.230 nan 0.000 0.439 287 A N -0.156 122.679 122.820 0.026 0.000 1.873 287 A HA -0.201 4.118 4.320 -0.002 0.000 0.215 287 A C 1.920 179.515 177.584 0.018 0.000 1.186 287 A CA 1.702 53.753 52.037 0.024 0.000 0.616 287 A CB -0.458 18.560 19.000 0.029 0.000 0.823 287 A HN 0.300 nan 8.150 nan 0.000 0.442 288 D N 0.229 120.641 120.400 0.020 0.000 2.149 288 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 288 D C 1.868 178.178 176.300 0.016 0.000 0.990 288 D CA 1.570 55.580 54.000 0.017 0.000 0.839 288 D CB -0.281 40.530 40.800 0.017 0.000 0.948 288 D HN 0.430 nan 8.370 nan 0.000 0.460 289 A N -0.080 122.751 122.820 0.018 0.000 2.251 289 A HA 0.093 4.412 4.320 -0.002 0.000 0.209 289 A C 0.695 178.291 177.584 0.021 0.000 1.187 289 A CA 0.477 52.525 52.037 0.019 0.000 0.823 289 A CB -0.118 18.895 19.000 0.022 0.000 0.846 289 A HN 0.080 nan 8.150 nan 0.000 0.486 290 E N -1.221 118.990 120.200 0.019 0.000 2.957 290 E HA -0.144 4.205 4.350 -0.002 0.000 0.287 290 E C -0.512 176.105 176.600 0.028 0.000 0.976 290 E CA 0.408 56.821 56.400 0.020 0.000 0.907 290 E CB -1.759 27.952 29.700 0.019 0.000 1.456 290 E HN 0.436 nan 8.360 nan 0.000 0.421 291 I N 1.707 122.296 120.570 0.032 0.000 2.363 291 I HA 0.061 4.230 4.170 -0.002 0.000 0.292 291 I C 0.713 176.859 176.117 0.047 0.000 1.075 291 I CA 0.243 61.573 61.300 0.050 0.000 1.333 291 I CB 0.214 38.248 38.000 0.058 0.000 1.415 291 I HN 0.139 nan 8.210 nan 0.000 0.502 292 N N 6.987 125.724 118.700 0.061 0.000 2.400 292 N HA 0.109 4.848 4.740 -0.002 0.000 0.267 292 N C 0.177 175.739 175.510 0.087 0.000 1.208 292 N CA -0.406 52.678 53.050 0.057 0.000 0.951 292 N CB 0.535 39.055 38.487 0.055 0.000 1.227 292 N HN 0.491 nan 8.380 nan 0.000 0.488 293 I N -0.590 120.013 120.570 0.055 0.000 2.945 293 I HA 0.473 4.642 4.170 -0.002 0.000 0.292 293 I C 0.061 176.228 176.117 0.084 0.000 1.093 293 I CA -0.268 61.084 61.300 0.087 0.000 1.336 293 I CB 0.974 38.967 38.000 -0.013 0.000 1.435 293 I HN 0.325 nan 8.210 nan 0.000 0.593 294 D N 3.588 124.069 120.400 0.135 0.000 2.769 294 D HA 0.234 4.873 4.640 -0.002 0.000 0.219 294 D C -0.349 176.016 176.300 0.108 0.000 1.245 294 D CA -0.607 53.447 54.000 0.088 0.000 0.801 294 D CB 1.185 42.037 40.800 0.087 0.000 1.598 294 D HN 0.983 nan 8.370 nan 0.000 0.485 295 M N 2.240 121.873 119.600 0.055 0.000 2.217 295 M HA -0.177 4.302 4.480 -0.002 0.000 0.187 295 M C -1.264 175.095 176.300 0.098 0.000 0.642 295 M CA 0.190 55.522 55.300 0.053 0.000 0.450 295 M CB -0.897 31.732 32.600 0.049 0.000 1.039 295 M HN 0.265 nan 8.290 nan 0.000 0.916 296 V N 2.793 122.761 119.914 0.090 0.000 2.763 296 V HA 0.247 4.366 4.120 -0.002 0.000 0.306 296 V C 0.339 176.497 176.094 0.108 0.000 1.059 296 V CA 0.362 62.757 62.300 0.158 0.000 1.138 296 V CB 1.415 33.260 31.823 0.036 0.000 0.940 296 V HN 0.609 nan 8.190 nan 0.000 0.489 297 L N 4.332 125.641 121.223 0.143 0.000 2.493 297 L HA 0.584 4.923 4.340 -0.002 0.000 0.265 297 L C -0.834 176.086 176.870 0.084 0.000 0.954 297 L CA -0.192 54.698 54.840 0.083 0.000 0.844 297 L CB 1.870 43.963 42.059 0.057 0.000 1.302 297 L HN 0.765 nan 8.230 nan 0.000 0.405 298 Q N 3.429 123.264 119.800 0.057 0.000 2.309 298 Q HA 0.387 4.726 4.340 -0.002 0.000 0.273 298 Q C -1.833 174.184 176.000 0.028 0.000 1.040 298 Q CA -0.665 55.165 55.803 0.046 0.000 0.834 298 Q CB 2.316 31.090 28.738 0.059 0.000 1.345 298 Q HN 0.689 nan 8.270 nan 0.000 0.414 299 N N 0.685 119.397 118.700 0.021 0.000 2.563 299 N HA 0.441 5.180 4.740 -0.002 0.000 0.288 299 N C -0.631 174.888 175.510 0.015 0.000 1.246 299 N CA -0.325 52.734 53.050 0.015 0.000 0.946 299 N CB 1.567 40.061 38.487 0.012 0.000 1.213 299 N HN 0.451 nan 8.380 nan 0.000 0.578 300 V N -0.100 119.821 119.914 0.012 0.000 3.032 300 V HA 0.256 4.375 4.120 -0.002 0.000 0.307 300 V C 0.804 176.906 176.094 0.014 0.000 1.097 300 V CA -0.610 61.697 62.300 0.013 0.000 1.191 300 V CB -0.327 31.502 31.823 0.010 0.000 0.964 300 V HN 0.701 nan 8.190 nan 0.000 0.494 301 S N 2.970 118.679 115.700 0.015 0.000 2.641 301 S HA 0.500 4.969 4.470 -0.002 0.000 0.261 301 S C 0.312 174.921 174.600 0.015 0.000 1.257 301 S CA -0.075 58.135 58.200 0.017 0.000 0.983 301 S CB 0.895 64.107 63.200 0.020 0.000 0.990 301 S HN 1.946 nan 8.310 nan 0.000 0.572 302 S N -0.026 115.683 115.700 0.016 0.000 2.429 302 S HA 0.379 4.848 4.470 -0.002 0.000 0.302 302 S C 0.838 175.447 174.600 0.015 0.000 1.115 302 S CA -0.902 57.306 58.200 0.014 0.000 1.095 302 S CB 1.006 64.215 63.200 0.015 0.000 0.987 302 S HN 0.545 nan 8.310 nan 0.000 0.474 303 V N 1.864 121.786 119.914 0.013 0.000 2.324 303 V HA -0.134 3.985 4.120 -0.002 0.000 0.250 303 V C 1.644 177.746 176.094 0.013 0.000 1.060 303 V CA 2.026 64.333 62.300 0.012 0.000 1.042 303 V CB -0.991 30.838 31.823 0.010 0.000 0.650 303 V HN 1.005 nan 8.190 nan 0.000 0.450 304 E N 0.830 121.037 120.200 0.012 0.000 2.299 304 E HA -0.015 4.334 4.350 -0.002 0.000 0.272 304 E C 0.379 176.988 176.600 0.015 0.000 1.043 304 E CA 0.683 57.090 56.400 0.013 0.000 0.895 304 E CB 1.078 30.785 29.700 0.011 0.000 1.011 304 E HN 0.394 nan 8.360 nan 0.000 0.432 305 D N 3.154 123.564 120.400 0.016 0.000 2.136 305 D HA -0.173 4.466 4.640 -0.002 0.000 0.181 305 D C 0.852 177.166 176.300 0.023 0.000 1.459 305 D CA 3.274 57.286 54.000 0.020 0.000 1.512 305 D CB -1.412 39.401 40.800 0.022 0.000 1.370 305 D HN 1.098 nan 8.370 nan 0.000 0.544 306 G N 0.421 109.234 108.800 0.021 0.000 2.246 306 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.273 306 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.273 306 G C 0.145 175.063 174.900 0.029 0.000 1.055 306 G CA 1.674 46.788 45.100 0.023 0.000 0.851 306 G HN 0.894 nan 8.290 nan 0.000 0.500 307 T N -1.203 113.369 114.554 0.029 0.000 2.900 307 T HA 0.758 5.107 4.350 -0.002 0.000 0.295 307 T C -0.103 174.614 174.700 0.029 0.000 1.044 307 T CA 0.621 62.742 62.100 0.036 0.000 0.995 307 T CB 2.314 71.208 68.868 0.043 0.000 1.072 307 T HN 0.608 nan 8.240 nan 0.000 0.473 308 T N 1.663 116.234 114.554 0.028 0.000 2.864 308 T HA 0.641 4.990 4.350 -0.002 0.000 0.289 308 T C -1.773 172.930 174.700 0.005 0.000 1.082 308 T CA -0.639 61.471 62.100 0.017 0.000 1.009 308 T CB 1.409 70.289 68.868 0.019 0.000 1.234 308 T HN 0.629 nan 8.240 nan 0.000 0.526 309 D N 1.417 121.815 120.400 -0.003 0.000 2.350 309 D HA 0.507 5.146 4.640 -0.002 0.000 0.245 309 D C -0.671 175.617 176.300 -0.021 0.000 1.036 309 D CA -0.192 53.794 54.000 -0.025 0.000 0.848 309 D CB 1.718 42.506 40.800 -0.020 0.000 1.307 309 D HN 0.415 nan 8.370 nan 0.000 0.469 310 I N 1.553 122.094 120.570 -0.049 0.000 2.382 310 I HA 0.175 4.344 4.170 -0.002 0.000 0.285 310 I C -0.154 175.977 176.117 0.023 0.000 1.007 310 I CA -0.295 61.007 61.300 0.003 0.000 1.142 310 I CB 1.584 39.572 38.000 -0.019 0.000 1.289 310 I HN 0.033 nan 8.210 nan 0.000 0.453 311 T N 6.666 121.254 114.554 0.056 0.000 2.867 311 T HA 0.666 5.015 4.350 -0.002 0.000 0.282 311 T C -0.559 174.240 174.700 0.164 0.000 1.000 311 T CA -0.341 61.770 62.100 0.018 0.000 1.042 311 T CB 1.036 69.886 68.868 -0.029 0.000 0.973 311 T HN 0.391 nan 8.240 nan 0.000 0.465 312 F N -0.621 119.354 119.950 0.042 0.000 2.626 312 F HA 0.794 5.320 4.527 -0.002 0.000 0.311 312 F C -0.215 175.624 175.800 0.065 0.000 1.088 312 F CA -1.259 56.792 58.000 0.086 0.000 0.949 312 F CB 0.949 40.058 39.000 0.181 0.000 1.322 312 F HN 0.521 nan 8.300 nan 0.000 0.461 313 T N -0.164 114.539 114.554 0.249 0.000 2.859 313 T HA 0.732 5.081 4.350 -0.002 0.000 0.281 313 T C -0.397 174.477 174.700 0.289 0.000 1.005 313 T CA -0.573 61.611 62.100 0.141 0.000 1.025 313 T CB 1.002 69.922 68.868 0.087 0.000 0.977 313 T HN 1.334 nan 8.240 nan 0.000 0.458 314 C N 0.244 119.673 119.300 0.216 0.000 3.236 314 C HA 0.865 5.324 4.460 -0.002 0.000 0.312 314 C C -3.031 172.043 174.990 0.140 0.000 1.374 314 C CA -2.634 56.518 59.018 0.224 0.000 1.455 314 C CB 0.924 28.856 27.740 0.321 0.000 1.834 314 C HN 0.619 nan 8.230 nan 0.000 0.460 315 P HA 0.217 nan 4.420 nan 0.000 0.267 315 P C 0.571 177.933 177.300 0.104 0.000 1.200 315 P CA 0.234 63.388 63.100 0.091 0.000 0.772 315 P CB 0.426 32.172 31.700 0.076 0.000 0.855 316 R N 1.355 121.908 120.500 0.089 0.000 2.120 316 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 316 R C 2.176 178.544 176.300 0.114 0.000 1.123 316 R CA 1.963 58.129 56.100 0.111 0.000 0.975 316 R CB -0.638 29.708 30.300 0.077 0.000 0.866 316 R HN 0.615 nan 8.270 nan 0.000 0.446 317 S N 0.879 116.628 115.700 0.083 0.000 2.399 317 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 317 S C 1.145 175.784 174.600 0.066 0.000 1.022 317 S CA 1.471 59.711 58.200 0.067 0.000 0.983 317 S CB -0.097 63.135 63.200 0.053 0.000 0.803 317 S HN 0.213 nan 8.310 nan 0.000 0.480 318 D N 1.655 122.103 120.400 0.081 0.000 2.289 318 D HA 0.181 4.820 4.640 -0.002 0.000 0.207 318 D C 2.135 178.482 176.300 0.078 0.000 0.966 318 D CA 0.886 54.933 54.000 0.079 0.000 0.868 318 D CB -0.963 39.896 40.800 0.098 0.000 0.943 318 D HN 0.503 nan 8.370 nan 0.000 0.514 319 G N 1.179 110.044 108.800 0.110 0.000 2.513 319 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.219 319 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.219 319 G C 1.930 176.708 174.900 -0.203 0.000 1.160 319 G CA 2.028 47.184 45.100 0.095 0.000 0.767 319 G HN 0.462 nan 8.290 nan 0.000 0.571 320 R N 0.329 120.719 120.500 -0.184 0.000 2.070 320 R HA 0.047 4.386 4.340 -0.002 0.000 0.233 320 R C 2.496 178.711 176.300 -0.142 0.000 1.137 320 R CA 2.073 58.029 56.100 -0.240 0.000 0.945 320 R CB -1.089 29.146 30.300 -0.108 0.000 0.845 320 R HN 0.496 nan 8.270 nan 0.000 0.430 321 R N -0.332 120.134 120.500 -0.057 0.000 2.092 321 R HA 0.030 4.369 4.340 -0.002 0.000 0.231 321 R C 2.621 178.920 176.300 -0.002 0.000 1.119 321 R CA 1.443 57.531 56.100 -0.020 0.000 0.970 321 R CB -0.467 29.836 30.300 0.005 0.000 0.864 321 R HN 0.525 nan 8.270 nan 0.000 0.440 322 A N 0.287 123.118 122.820 0.018 0.000 1.933 322 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 322 A C 2.038 179.653 177.584 0.053 0.000 1.175 322 A CA 1.539 53.625 52.037 0.081 0.000 0.628 322 A CB -0.415 18.699 19.000 0.190 0.000 0.814 322 A HN 0.352 nan 8.150 nan 0.000 0.444 323 M N -0.243 119.321 119.600 -0.060 0.000 2.123 323 M HA -0.046 4.433 4.480 -0.002 0.000 0.263 323 M C 1.786 178.069 176.300 -0.028 0.000 1.069 323 M CA 1.764 57.011 55.300 -0.088 0.000 1.133 323 M CB -0.637 31.791 32.600 -0.287 0.000 1.356 323 M HN 0.530 nan 8.290 nan 0.000 0.415 324 E N -0.494 119.681 120.200 -0.043 0.000 2.130 324 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 324 E C 1.778 178.389 176.600 0.020 0.000 0.998 324 E CA 1.577 57.969 56.400 -0.014 0.000 0.806 324 E CB -0.257 29.431 29.700 -0.020 0.000 0.738 324 E HN 0.372 nan 8.360 nan 0.000 0.459 325 I N 0.375 120.966 120.570 0.035 0.000 2.193 325 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 325 I C 2.134 178.317 176.117 0.111 0.000 1.084 325 I CA 1.186 62.521 61.300 0.058 0.000 1.365 325 I CB -0.332 37.701 38.000 0.055 0.000 1.064 325 I HN 0.100 nan 8.210 nan 0.000 0.410 326 L N -0.212 121.103 121.223 0.153 0.000 2.191 326 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 326 L C 2.469 179.537 176.870 0.329 0.000 1.103 326 L CA 1.008 56.026 54.840 0.296 0.000 0.769 326 L CB -0.527 41.662 42.059 0.217 0.000 0.908 326 L HN 0.180 nan 8.230 nan 0.000 0.438 327 K N 0.465 120.968 120.400 0.171 0.000 2.062 327 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 327 K C 2.063 178.698 176.600 0.059 0.000 1.051 327 K CA 1.136 57.497 56.287 0.123 0.000 0.941 327 K CB -0.029 32.508 32.500 0.063 0.000 0.719 327 K HN 0.273 nan 8.250 nan 0.000 0.440 328 K N 0.478 120.899 120.400 0.035 0.000 2.063 328 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 328 K C 2.094 178.656 176.600 -0.064 0.000 1.048 328 K CA 1.161 57.442 56.287 -0.010 0.000 0.928 328 K CB -0.118 32.380 32.500 -0.004 0.000 0.713 328 K HN -0.054 nan 8.250 nan 0.000 0.442 329 L N 0.883 122.066 121.223 -0.067 0.000 2.179 329 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 329 L C 3.003 179.541 176.870 -0.553 0.000 1.096 329 L CA 1.866 56.544 54.840 -0.270 0.000 0.779 329 L CB -1.012 40.907 42.059 -0.234 0.000 0.922 329 L HN 0.240 nan 8.230 nan 0.000 0.443 330 Q N -0.392 119.221 119.800 -0.311 0.000 2.061 330 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 330 Q C 1.750 177.605 176.000 -0.242 0.000 0.984 330 Q CA 2.159 57.766 55.803 -0.327 0.000 0.846 330 Q CB -1.404 27.453 28.738 0.199 0.000 0.902 330 Q HN 0.382 nan 8.270 nan 0.000 0.421 331 V N 0.593 120.425 119.914 -0.136 0.000 3.351 331 V HA 0.413 4.532 4.120 -0.002 0.000 0.364 331 V C 1.156 177.172 176.094 -0.129 0.000 1.219 331 V CA 1.025 63.266 62.300 -0.098 0.000 1.382 331 V CB -0.780 31.013 31.823 -0.050 0.000 1.203 331 V HN 0.811 nan 8.190 nan 0.000 0.448 332 Q N -0.526 119.153 119.800 -0.202 0.000 2.013 332 Q HA 0.484 4.823 4.340 -0.002 0.000 0.233 332 Q C 1.218 177.094 176.000 -0.207 0.000 0.834 332 Q CA 0.806 56.497 55.803 -0.187 0.000 1.040 332 Q CB 0.444 29.063 28.738 -0.198 0.000 1.248 332 Q HN 1.087 nan 8.270 nan 0.000 0.425 333 G N 0.592 109.277 108.800 -0.192 0.000 2.212 333 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.266 333 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.266 333 G C 1.173 175.956 174.900 -0.196 0.000 0.978 333 G CA 0.745 45.754 45.100 -0.152 0.000 0.632 333 G HN 0.523 nan 8.290 nan 0.000 0.537 334 N N -0.209 118.253 118.700 -0.396 0.000 2.188 334 N HA 0.055 4.794 4.740 -0.002 0.000 0.184 334 N C 0.812 176.217 175.510 -0.175 0.000 1.018 334 N CA 1.927 54.685 53.050 -0.487 0.000 0.858 334 N CB -0.237 37.543 38.487 -1.178 0.000 0.989 334 N HN 0.957 nan 8.380 nan 0.000 0.426 335 W N -3.338 117.958 121.300 -0.006 0.000 3.057 335 W HA 0.398 5.057 4.660 -0.002 0.000 0.328 335 W C 0.659 177.177 176.519 -0.002 0.000 1.232 335 W CA -0.768 56.575 57.345 -0.003 0.000 1.187 335 W CB -0.203 29.254 29.460 -0.005 0.000 1.417 335 W HN -0.435 nan 8.180 nan 0.000 0.569 336 T N 0.898 115.634 114.554 0.304 0.000 2.588 336 T HA -0.115 4.234 4.350 -0.002 0.000 0.261 336 T C 0.113 174.926 174.700 0.190 0.000 1.069 336 T CA 1.798 64.003 62.100 0.175 0.000 1.172 336 T CB -0.442 68.496 68.868 0.118 0.000 0.863 336 T HN 0.480 nan 8.240 nan 0.000 0.408 337 N N -0.791 118.034 118.700 0.209 0.000 2.494 337 N HA 0.471 5.210 4.740 -0.002 0.000 0.270 337 N C -2.163 173.426 175.510 0.131 0.000 1.285 337 N CA -0.521 52.622 53.050 0.155 0.000 0.812 337 N CB 2.255 40.793 38.487 0.084 0.000 1.557 337 N HN -0.105 nan 8.380 nan 0.000 0.487 338 V N 2.895 122.873 119.914 0.107 0.000 2.380 338 V HA 0.397 4.516 4.120 -0.002 0.000 0.286 338 V C -0.024 176.094 176.094 0.040 0.000 1.015 338 V CA -0.658 61.671 62.300 0.048 0.000 0.834 338 V CB 1.059 32.937 31.823 0.092 0.000 1.009 338 V HN 0.496 nan 8.190 nan 0.000 0.428 339 L N 4.166 125.395 121.223 0.010 0.000 2.421 339 L HA 0.589 4.928 4.340 -0.002 0.000 0.263 339 L C -0.745 176.170 176.870 0.075 0.000 1.122 339 L CA -0.622 54.236 54.840 0.031 0.000 0.804 339 L CB 0.922 42.977 42.059 -0.006 0.000 1.150 339 L HN 0.610 nan 8.230 nan 0.000 0.457 340 Y N 1.100 121.359 120.300 -0.070 0.000 2.457 340 Y HA 0.449 4.998 4.550 -0.002 0.000 0.343 340 Y C -1.470 174.391 175.900 -0.065 0.000 0.994 340 Y CA -1.405 56.648 58.100 -0.079 0.000 1.031 340 Y CB 1.823 40.254 38.460 -0.049 0.000 1.246 340 Y HN 0.502 nan 8.280 nan 0.000 0.449 341 D N 4.290 124.312 120.400 -0.629 0.000 2.478 341 D HA 0.191 4.830 4.640 -0.002 0.000 0.240 341 D C -1.147 174.790 176.300 -0.606 0.000 1.364 341 D CA -0.369 53.312 54.000 -0.531 0.000 0.987 341 D CB 0.939 41.587 40.800 -0.254 0.000 1.328 341 D HN 0.688 nan 8.370 nan 0.000 0.584 342 D N 2.064 122.083 120.400 -0.636 0.000 2.615 342 D HA 0.048 4.687 4.640 -0.002 0.000 0.236 342 D C 0.194 176.385 176.300 -0.182 0.000 1.233 342 D CA -0.038 53.743 54.000 -0.365 0.000 0.829 342 D CB 0.228 40.851 40.800 -0.294 0.000 1.024 342 D HN 0.379 nan 8.370 nan 0.000 0.490 343 Q N 0.067 119.768 119.800 -0.165 0.000 2.110 343 Q HA 0.208 4.547 4.340 -0.002 0.000 0.232 343 Q C -0.274 175.680 176.000 -0.077 0.000 0.810 343 Q CA -0.283 55.463 55.803 -0.096 0.000 1.083 343 Q CB 2.189 30.877 28.738 -0.083 0.000 1.193 343 Q HN 0.144 nan 8.270 nan 0.000 0.471 344 V N 0.531 120.393 119.914 -0.086 0.000 2.607 344 V HA 0.695 4.814 4.120 -0.002 0.000 0.289 344 V C 0.003 176.077 176.094 -0.033 0.000 1.053 344 V CA 0.016 62.281 62.300 -0.060 0.000 0.996 344 V CB 1.304 33.086 31.823 -0.069 0.000 0.995 344 V HN 0.308 nan 8.190 nan 0.000 0.476 345 G N 4.601 113.391 108.800 -0.016 0.000 2.482 345 G HA2 0.576 4.535 3.960 -0.002 0.000 0.317 345 G HA3 0.576 4.535 3.960 -0.002 0.000 0.317 345 G C -1.325 173.584 174.900 0.015 0.000 1.241 345 G CA -0.765 44.335 45.100 -0.000 0.000 0.967 345 G HN 0.804 nan 8.290 nan 0.000 0.482 346 K N 0.968 121.384 120.400 0.026 0.000 2.323 346 K HA 0.631 4.950 4.320 -0.002 0.000 0.259 346 K C -1.299 175.337 176.600 0.060 0.000 0.947 346 K CA -0.620 55.693 56.287 0.043 0.000 0.819 346 K CB 2.146 34.669 32.500 0.038 0.000 1.109 346 K HN 0.354 nan 8.250 nan 0.000 0.429 347 V N 2.867 122.836 119.914 0.093 0.000 2.735 347 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 347 V C -1.413 174.801 176.094 0.201 0.000 1.061 347 V CA -0.200 62.176 62.300 0.126 0.000 0.913 347 V CB 2.285 34.176 31.823 0.113 0.000 1.005 347 V HN 0.917 nan 8.190 nan 0.000 0.428 348 S N 5.140 120.959 115.700 0.199 0.000 2.579 348 S HA 0.734 5.203 4.470 -0.002 0.000 0.272 348 S C -1.401 173.326 174.600 0.212 0.000 1.141 348 S CA -0.514 57.795 58.200 0.182 0.000 0.843 348 S CB 1.822 65.062 63.200 0.066 0.000 1.122 348 S HN 0.873 nan 8.310 nan 0.000 0.468 349 L N 2.276 123.583 121.223 0.140 0.000 2.346 349 L HA 0.865 5.204 4.340 -0.002 0.000 0.276 349 L C -1.377 175.454 176.870 -0.065 0.000 1.006 349 L CA -0.345 54.537 54.840 0.069 0.000 0.817 349 L CB 1.532 43.653 42.059 0.104 0.000 1.272 349 L HN 0.524 nan 8.230 nan 0.000 0.421 350 V N 3.153 123.029 119.914 -0.064 0.000 2.914 350 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 350 V C 0.031 176.069 176.094 -0.094 0.000 1.084 350 V CA -0.147 62.110 62.300 -0.072 0.000 0.963 350 V CB 1.740 33.543 31.823 -0.033 0.000 1.025 350 V HN 1.035 nan 8.190 nan 0.000 0.432 351 G N 1.150 109.899 108.800 -0.086 0.000 2.308 351 G HA2 0.534 4.493 3.960 -0.002 0.000 0.288 351 G HA3 0.534 4.493 3.960 -0.002 0.000 0.288 351 G C 0.107 174.970 174.900 -0.062 0.000 1.722 351 G CA 0.145 45.196 45.100 -0.082 0.000 0.924 351 G HN 1.119 nan 8.290 nan 0.000 0.732 352 A N 0.548 123.343 122.820 -0.042 0.000 2.070 352 A HA 0.287 4.606 4.320 -0.002 0.000 0.220 352 A C 2.550 180.136 177.584 0.004 0.000 1.159 352 A CA 2.632 54.656 52.037 -0.022 0.000 0.656 352 A CB -0.404 18.585 19.000 -0.019 0.000 0.800 352 A HN 1.991 nan 8.150 nan 0.000 0.453 353 G N 0.189 108.988 108.800 -0.003 0.000 2.559 353 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.216 353 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.216 353 G C 1.422 176.390 174.900 0.113 0.000 1.126 353 G CA 1.053 46.180 45.100 0.046 0.000 0.778 353 G HN 0.754 nan 8.290 nan 0.000 0.543 354 M N -0.914 118.704 119.600 0.030 0.000 2.510 354 M HA 0.402 4.881 4.480 -0.002 0.000 0.256 354 M C 2.096 178.418 176.300 0.036 0.000 1.132 354 M CA 0.809 56.127 55.300 0.030 0.000 1.105 354 M CB 0.016 32.583 32.600 -0.055 0.000 1.375 354 M HN 0.035 nan 8.290 nan 0.000 0.477 355 K N 1.655 122.066 120.400 0.019 0.000 2.063 355 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 355 K C 1.824 178.413 176.600 -0.019 0.000 1.048 355 K CA 2.121 58.404 56.287 -0.007 0.000 0.928 355 K CB 0.006 32.497 32.500 -0.015 0.000 0.713 355 K HN 0.589 nan 8.250 nan 0.000 0.442 356 S N -1.389 114.292 115.700 -0.033 0.000 2.505 356 S HA 0.064 4.533 4.470 -0.002 0.000 0.216 356 S C 0.106 174.584 174.600 -0.204 0.000 1.018 356 S CA -0.517 57.603 58.200 -0.132 0.000 0.911 356 S CB -0.088 62.989 63.200 -0.205 0.000 0.818 356 S HN 0.262 nan 8.310 nan 0.000 0.497 357 H N 3.156 122.219 119.070 -0.011 0.000 2.487 357 H HA 0.609 5.164 4.556 -0.002 0.000 0.333 357 H C -2.427 172.905 175.328 0.006 0.000 1.114 357 H CA -1.157 54.892 56.048 0.000 0.000 1.310 357 H CB 0.942 30.707 29.762 0.005 0.000 1.462 357 H HN 0.301 nan 8.280 nan 0.000 0.516 358 P HA 0.270 nan 4.420 nan 0.000 0.287 358 P C 0.576 177.937 177.300 0.102 0.000 1.279 358 P CA -0.400 62.751 63.100 0.085 0.000 0.867 358 P CB 1.757 33.489 31.700 0.053 0.000 1.127 359 G N -0.379 108.474 108.800 0.088 0.000 2.217 359 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.246 359 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.246 359 G C 1.022 176.009 174.900 0.145 0.000 0.990 359 G CA 0.531 45.690 45.100 0.098 0.000 0.627 359 G HN 0.662 nan 8.290 nan 0.000 0.522 360 V N 0.229 120.241 119.914 0.164 0.000 2.307 360 V HA 0.027 4.146 4.120 -0.002 0.000 0.245 360 V C 2.675 178.932 176.094 0.273 0.000 1.045 360 V CA 3.687 66.138 62.300 0.252 0.000 1.024 360 V CB -1.083 30.809 31.823 0.115 0.000 0.651 360 V HN 0.733 nan 8.190 nan 0.000 0.449 361 T N -0.558 114.080 114.554 0.140 0.000 2.737 361 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 361 T C 1.999 176.810 174.700 0.185 0.000 1.040 361 T CA 2.756 64.922 62.100 0.110 0.000 1.142 361 T CB -0.341 68.543 68.868 0.026 0.000 0.861 361 T HN 0.959 nan 8.240 nan 0.000 0.456 362 A N 0.791 123.704 122.820 0.155 0.000 1.897 362 A HA 0.005 4.324 4.320 -0.002 0.000 0.215 362 A C 2.186 179.857 177.584 0.145 0.000 1.181 362 A CA 1.591 53.706 52.037 0.130 0.000 0.620 362 A CB -0.559 18.492 19.000 0.086 0.000 0.821 362 A HN 0.685 nan 8.150 nan 0.000 0.443 363 E N -1.477 118.826 120.200 0.172 0.000 2.204 363 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 363 E C 1.635 178.303 176.600 0.113 0.000 0.989 363 E CA 0.898 57.343 56.400 0.075 0.000 0.824 363 E CB -0.211 29.489 29.700 0.001 0.000 0.756 363 E HN 0.701 nan 8.360 nan 0.000 0.477 364 F N 1.217 121.292 119.950 0.208 0.000 2.051 364 F HA -0.254 4.272 4.527 -0.002 0.000 0.296 364 F C 2.217 178.073 175.800 0.093 0.000 1.122 364 F CA 1.380 59.516 58.000 0.226 0.000 1.201 364 F CB 0.010 39.142 39.000 0.221 0.000 0.978 364 F HN -0.045 nan 8.300 nan 0.000 0.472 365 M N 0.221 120.003 119.600 0.302 0.000 2.117 365 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 365 M C 2.019 178.338 176.300 0.032 0.000 1.065 365 M CA 1.566 56.963 55.300 0.162 0.000 1.114 365 M CB -1.518 31.180 32.600 0.163 0.000 1.361 365 M HN 0.274 nan 8.290 nan 0.000 0.408 366 E N 0.436 120.648 120.200 0.020 0.000 2.110 366 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 366 E C 2.135 178.691 176.600 -0.074 0.000 0.988 366 E CA 1.240 57.625 56.400 -0.025 0.000 0.804 366 E CB -0.160 29.524 29.700 -0.027 0.000 0.745 366 E HN 0.520 nan 8.360 nan 0.000 0.458 367 A N 1.060 123.806 122.820 -0.123 0.000 1.902 367 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 367 A C 2.159 179.653 177.584 -0.150 0.000 1.181 367 A CA 1.121 53.056 52.037 -0.170 0.000 0.623 367 A CB -0.534 18.317 19.000 -0.248 0.000 0.818 367 A HN 0.133 nan 8.150 nan 0.000 0.443 368 L N -1.273 119.852 121.223 -0.163 0.000 2.072 368 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 368 L C 2.739 179.568 176.870 -0.069 0.000 1.079 368 L CA 1.342 56.107 54.840 -0.126 0.000 0.752 368 L CB -0.529 41.450 42.059 -0.133 0.000 0.906 368 L HN 0.466 nan 8.230 nan 0.000 0.436 369 R N 0.705 121.175 120.500 -0.050 0.000 2.096 369 R HA -0.216 4.123 4.340 -0.002 0.000 0.240 369 R C 1.483 177.761 176.300 -0.037 0.000 1.139 369 R CA 2.214 58.295 56.100 -0.031 0.000 0.952 369 R CB -0.241 30.047 30.300 -0.020 0.000 0.854 369 R HN 0.316 nan 8.270 nan 0.000 0.436 370 D N -0.012 120.359 120.400 -0.049 0.000 2.348 370 D HA -0.073 4.566 4.640 -0.002 0.000 0.216 370 D C 1.344 177.617 176.300 -0.045 0.000 0.970 370 D CA 0.995 54.967 54.000 -0.047 0.000 0.889 370 D CB 0.395 41.161 40.800 -0.057 0.000 0.912 370 D HN 0.335 nan 8.370 nan 0.000 0.524 371 V N -2.685 117.199 119.914 -0.049 0.000 3.214 371 V HA 0.277 4.396 4.120 -0.002 0.000 0.330 371 V C 0.663 176.737 176.094 -0.035 0.000 1.403 371 V CA -0.442 61.832 62.300 -0.043 0.000 1.143 371 V CB -0.270 31.523 31.823 -0.050 0.000 1.098 371 V HN -0.029 nan 8.190 nan 0.000 0.463 372 N N 0.358 119.040 118.700 -0.031 0.000 2.747 372 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 372 N C -0.289 175.208 175.510 -0.022 0.000 1.107 372 N CA 1.042 54.078 53.050 -0.023 0.000 0.707 372 N CB -1.138 37.337 38.487 -0.020 0.000 1.054 372 N HN 0.537 nan 8.380 nan 0.000 0.555 373 V N 1.463 121.360 119.914 -0.027 0.000 2.394 373 V HA 0.281 4.400 4.120 -0.002 0.000 0.282 373 V C 0.783 176.869 176.094 -0.014 0.000 1.031 373 V CA -0.860 61.426 62.300 -0.023 0.000 0.881 373 V CB 1.622 33.425 31.823 -0.033 0.000 0.982 373 V HN 0.246 nan 8.190 nan 0.000 0.451 374 N N 4.231 122.928 118.700 -0.005 0.000 2.479 374 N HA 0.284 5.023 4.740 -0.002 0.000 0.285 374 N C -0.919 174.601 175.510 0.016 0.000 1.075 374 N CA -0.818 52.234 53.050 0.004 0.000 0.967 374 N CB 1.058 39.546 38.487 0.001 0.000 1.137 374 N HN 0.415 nan 8.380 nan 0.000 0.472 375 I N 3.498 124.086 120.570 0.030 0.000 2.308 375 I HA 0.086 4.255 4.170 -0.002 0.000 0.293 375 I C 1.290 177.428 176.117 0.034 0.000 1.078 375 I CA 0.121 61.451 61.300 0.050 0.000 1.292 375 I CB 0.349 38.398 38.000 0.082 0.000 1.423 375 I HN 0.664 nan 8.210 nan 0.000 0.493 376 E N 4.711 124.926 120.200 0.025 0.000 2.076 376 E HA 0.102 4.451 4.350 -0.002 0.000 0.190 376 E C 0.197 176.805 176.600 0.013 0.000 0.979 376 E CA 0.824 57.231 56.400 0.011 0.000 0.807 376 E CB 0.550 30.249 29.700 -0.001 0.000 0.761 376 E HN 0.481 nan 8.360 nan 0.000 0.454 377 L N 0.452 121.688 121.223 0.022 0.000 2.434 377 L HA 0.492 4.831 4.340 -0.002 0.000 0.260 377 L C -1.740 175.149 176.870 0.030 0.000 0.983 377 L CA -0.620 54.231 54.840 0.019 0.000 0.820 377 L CB 1.913 43.977 42.059 0.009 0.000 1.361 377 L HN -0.097 nan 8.230 nan 0.000 0.410 378 I N 2.310 122.893 120.570 0.021 0.000 2.647 378 I HA 0.629 4.798 4.170 -0.002 0.000 0.295 378 I C -0.763 175.351 176.117 -0.006 0.000 1.078 378 I CA -0.483 60.824 61.300 0.012 0.000 1.048 378 I CB 2.178 40.185 38.000 0.012 0.000 1.239 378 I HN 0.516 nan 8.210 nan 0.000 0.421 379 S N 3.269 118.954 115.700 -0.025 0.000 2.537 379 S HA 0.848 5.317 4.470 -0.002 0.000 0.270 379 S C -0.914 173.651 174.600 -0.059 0.000 1.142 379 S CA -0.309 57.873 58.200 -0.030 0.000 0.870 379 S CB 1.996 65.189 63.200 -0.011 0.000 1.112 379 S HN 0.833 nan 8.310 nan 0.000 0.466 380 T N 0.019 114.540 114.554 -0.056 0.000 2.843 380 T HA 0.808 5.157 4.350 -0.002 0.000 0.302 380 T C -0.175 174.491 174.700 -0.057 0.000 1.232 380 T CA -0.271 61.784 62.100 -0.075 0.000 1.009 380 T CB 1.159 69.975 68.868 -0.085 0.000 1.254 380 T HN 1.184 nan 8.240 nan 0.000 0.504 381 S N -0.033 115.630 115.700 -0.062 0.000 2.801 381 S HA 0.445 4.914 4.470 -0.002 0.000 0.312 381 S C 1.103 175.671 174.600 -0.054 0.000 1.112 381 S CA -0.231 57.938 58.200 -0.051 0.000 0.943 381 S CB 1.149 64.322 63.200 -0.045 0.000 1.269 381 S HN 1.012 nan 8.310 nan 0.000 0.558 382 E N -0.045 120.128 120.200 -0.045 0.000 2.347 382 E HA -0.022 4.327 4.350 -0.002 0.000 0.196 382 E C 1.320 177.892 176.600 -0.046 0.000 1.008 382 E CA 1.155 57.529 56.400 -0.043 0.000 0.852 382 E CB -0.729 28.950 29.700 -0.035 0.000 0.783 382 E HN 0.771 nan 8.360 nan 0.000 0.505 383 I N -2.129 118.410 120.570 -0.051 0.000 3.966 383 I HA 0.406 4.575 4.170 -0.002 0.000 0.324 383 I C -0.021 176.050 176.117 -0.076 0.000 1.517 383 I CA -0.883 60.383 61.300 -0.057 0.000 1.117 383 I CB 0.585 38.560 38.000 -0.042 0.000 1.190 383 I HN -0.112 nan 8.210 nan 0.000 0.466 384 R N 1.807 122.255 120.500 -0.088 0.000 2.621 384 R HA 0.709 5.048 4.340 -0.002 0.000 0.284 384 R C -1.903 174.302 176.300 -0.159 0.000 0.998 384 R CA -0.629 55.406 56.100 -0.109 0.000 0.895 384 R CB 2.371 32.627 30.300 -0.074 0.000 1.195 384 R HN 0.307 nan 8.270 nan 0.000 0.450 385 I N 2.563 122.983 120.570 -0.249 0.000 2.406 385 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 385 I C -0.564 175.354 176.117 -0.333 0.000 0.999 385 I CA -0.613 60.453 61.300 -0.390 0.000 1.124 385 I CB 2.264 39.791 38.000 -0.789 0.000 1.289 385 I HN 0.530 nan 8.210 nan 0.000 0.441 386 S N 5.102 120.683 115.700 -0.198 0.000 2.521 386 S HA 0.710 5.179 4.470 -0.002 0.000 0.295 386 S C -0.670 173.929 174.600 -0.002 0.000 1.098 386 S CA -0.695 57.471 58.200 -0.056 0.000 0.999 386 S CB 2.309 65.496 63.200 -0.021 0.000 1.034 386 S HN 0.460 nan 8.310 nan 0.000 0.483 387 V N 1.298 121.274 119.914 0.104 0.000 2.638 387 V HA 0.634 4.753 4.120 -0.002 0.000 0.306 387 V C -0.842 175.309 176.094 0.095 0.000 1.052 387 V CA -0.995 61.379 62.300 0.123 0.000 0.885 387 V CB 1.158 33.124 31.823 0.239 0.000 0.999 387 V HN 0.775 nan 8.190 nan 0.000 0.424 388 L N 6.375 127.631 121.223 0.056 0.000 2.331 388 L HA 0.628 4.967 4.340 -0.002 0.000 0.278 388 L C 0.035 176.923 176.870 0.030 0.000 1.106 388 L CA -0.327 54.533 54.840 0.033 0.000 0.824 388 L CB 1.217 43.282 42.059 0.010 0.000 1.142 388 L HN 0.790 nan 8.230 nan 0.000 0.443 389 I N -0.168 120.414 120.570 0.020 0.000 3.354 389 I HA 0.506 4.676 4.170 -0.002 0.000 0.316 389 I C -0.539 175.574 176.117 -0.006 0.000 1.182 389 I CA -1.284 60.022 61.300 0.010 0.000 0.942 389 I CB 1.699 39.709 38.000 0.016 0.000 1.299 389 I HN 0.468 nan 8.210 nan 0.000 0.473 390 R N 2.311 122.804 120.500 -0.012 0.000 2.538 390 R HA 0.023 4.362 4.340 -0.002 0.000 0.282 390 R C 1.314 177.605 176.300 -0.016 0.000 1.009 390 R CA 0.405 56.493 56.100 -0.020 0.000 1.063 390 R CB 0.048 30.336 30.300 -0.020 0.000 0.945 390 R HN 0.824 nan 8.270 nan 0.000 0.414 391 E N 1.695 121.883 120.200 -0.020 0.000 2.204 391 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 391 E C 0.041 176.633 176.600 -0.013 0.000 0.990 391 E CA 1.223 57.614 56.400 -0.015 0.000 0.821 391 E CB 0.058 29.747 29.700 -0.018 0.000 0.750 391 E HN 0.408 nan 8.360 nan 0.000 0.477 392 D N 1.286 121.677 120.400 -0.016 0.000 2.263 392 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 392 D C 1.014 177.306 176.300 -0.014 0.000 0.971 392 D CA 0.962 54.953 54.000 -0.015 0.000 0.867 392 D CB -0.128 40.663 40.800 -0.016 0.000 0.929 392 D HN 0.287 nan 8.370 nan 0.000 0.492 393 D N -0.392 119.999 120.400 -0.014 0.000 2.360 393 D HA 0.050 4.689 4.640 -0.002 0.000 0.210 393 D C 2.277 178.570 176.300 -0.013 0.000 1.047 393 D CA -0.181 53.810 54.000 -0.015 0.000 0.854 393 D CB 0.371 41.161 40.800 -0.015 0.000 0.936 393 D HN 0.215 nan 8.370 nan 0.000 0.514 394 L N 1.075 122.293 121.223 -0.007 0.000 1.997 394 L HA -0.251 4.088 4.340 -0.002 0.000 0.216 394 L C 1.908 178.776 176.870 -0.005 0.000 1.074 394 L CA 1.492 56.331 54.840 -0.001 0.000 0.763 394 L CB -0.169 41.891 42.059 0.002 0.000 0.890 394 L HN -0.026 nan 8.230 nan 0.000 0.434 395 D N -0.343 120.051 120.400 -0.010 0.000 2.084 395 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 395 D C 2.140 178.430 176.300 -0.017 0.000 0.990 395 D CA 1.577 55.568 54.000 -0.014 0.000 0.826 395 D CB -0.145 40.645 40.800 -0.018 0.000 0.971 395 D HN 0.386 nan 8.370 nan 0.000 0.453 396 A N 1.102 123.911 122.820 -0.019 0.000 1.908 396 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 396 A C 2.314 179.881 177.584 -0.029 0.000 1.181 396 A CA 2.467 54.490 52.037 -0.023 0.000 0.627 396 A CB -0.688 18.298 19.000 -0.024 0.000 0.818 396 A HN 0.257 nan 8.150 nan 0.000 0.445 397 A N -0.288 122.514 122.820 -0.031 0.000 1.873 397 A HA 0.221 4.540 4.320 -0.002 0.000 0.215 397 A C 2.515 180.076 177.584 -0.038 0.000 1.186 397 A CA 1.960 53.966 52.037 -0.051 0.000 0.616 397 A CB -1.020 17.953 19.000 -0.045 0.000 0.823 397 A HN 1.053 nan 8.150 nan 0.000 0.442 398 A N -0.473 122.346 122.820 -0.003 0.000 1.933 398 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 398 A C 2.224 179.838 177.584 0.050 0.000 1.175 398 A CA 1.808 53.865 52.037 0.033 0.000 0.628 398 A CB -0.424 18.592 19.000 0.028 0.000 0.814 398 A HN 0.503 nan 8.150 nan 0.000 0.444 399 R N -0.560 119.949 120.500 0.016 0.000 2.092 399 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 399 R C 2.319 178.643 176.300 0.039 0.000 1.119 399 R CA 1.353 57.466 56.100 0.023 0.000 0.970 399 R CB -0.373 29.923 30.300 -0.007 0.000 0.864 399 R HN 0.471 nan 8.270 nan 0.000 0.440 400 A N 0.539 123.358 122.820 -0.003 0.000 1.873 400 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 400 A C 2.107 179.670 177.584 -0.036 0.000 1.186 400 A CA 1.153 53.168 52.037 -0.036 0.000 0.616 400 A CB -0.599 18.355 19.000 -0.076 0.000 0.823 400 A HN 0.302 nan 8.150 nan 0.000 0.442 401 L N -1.351 119.861 121.223 -0.018 0.000 2.083 401 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 401 L C 2.708 179.699 176.870 0.201 0.000 1.083 401 L CA 1.556 56.433 54.840 0.062 0.000 0.752 401 L CB -0.673 41.427 42.059 0.068 0.000 0.899 401 L HN 0.587 nan 8.230 nan 0.000 0.433 402 H N 0.325 119.447 119.070 0.087 0.000 2.357 402 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 402 H C 1.760 177.140 175.328 0.086 0.000 1.082 402 H CA 1.462 57.573 56.048 0.104 0.000 1.342 402 H CB 0.538 30.337 29.762 0.062 0.000 1.389 402 H HN 0.316 nan 8.280 nan 0.000 0.511 403 E N 0.312 120.572 120.200 0.101 0.000 2.385 403 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 403 E C 2.155 178.717 176.600 -0.063 0.000 1.013 403 E CA 0.159 56.573 56.400 0.023 0.000 0.866 403 E CB -0.043 29.683 29.700 0.044 0.000 0.832 403 E HN 0.456 nan 8.360 nan 0.000 0.500 404 Q N 0.264 119.986 119.800 -0.130 0.000 2.050 404 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 404 Q C 0.244 175.981 176.000 -0.438 0.000 0.980 404 Q CA 1.155 56.757 55.803 -0.334 0.000 0.840 404 Q CB -0.096 28.333 28.738 -0.515 0.000 0.898 404 Q HN 0.104 nan 8.270 nan 0.000 0.424 405 F N -0.050 119.866 119.950 -0.056 0.000 2.375 405 F HA 0.228 4.754 4.527 -0.002 0.000 0.317 405 F C 1.756 177.494 175.800 -0.104 0.000 1.124 405 F CA -0.378 57.582 58.000 -0.067 0.000 1.050 405 F CB 0.308 39.275 39.000 -0.055 0.000 1.314 405 F HN 0.021 nan 8.300 nan 0.000 0.511 406 Q N 0.660 120.524 119.800 0.108 0.000 2.181 406 Q HA -0.095 4.244 4.340 -0.002 0.000 0.205 406 Q C 0.201 176.165 176.000 -0.060 0.000 0.980 406 Q CA 0.725 56.533 55.803 0.008 0.000 0.862 406 Q CB -0.226 28.516 28.738 0.007 0.000 0.905 406 Q HN 0.504 nan 8.270 nan 0.000 0.429 407 L N 1.727 122.873 121.223 -0.129 0.000 2.769 407 L HA -0.149 4.190 4.340 -0.002 0.000 0.293 407 L C 0.962 177.627 176.870 -0.341 0.000 1.224 407 L CA 1.018 55.667 54.840 -0.317 0.000 0.906 407 L CB -1.325 40.360 42.059 -0.624 0.000 1.193 407 L HN 0.583 nan 8.230 nan 0.000 0.488 408 G N 0.000 108.780 108.800 -0.033 0.000 5.446 408 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 408 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 408 G CA 0.000 45.198 45.100 0.163 0.000 0.502 408 G HN 0.000 nan 8.290 nan 0.000 0.925